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In the title compound, C16H13Cl4N3, the dihedral angle between the benzene rings of the dichlorophenyl and dimethylaniline groups is 50.85 (13)°. The central –N=N– unit shows an E configuration. In the crystal, molecules form parallel layers to the (100) plane by C—H···π and face-to-face π-π [centroid-to-centroid distances = 4.0538 (17) and 4.0537 (17) Å] interactions. These layers are connected by Van der Waals interactions to stabilize the crystal structure. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from Cl···H/H···Cl (36.4%), H···H (23.3%) and C···H/H···C (15.2%) contacts. [ABSTRACT FROM AUTHOR]

In the title compound, C27H19O3N, the dihedral angle between the aromatic rings of the biphenyl unit is 38.14 (2)° and the C—O—C—C torsion angle in the benzyloxy benzene fragment is 179.1 (2)°. In the crystal, the molecules are linked by weak C—H...O interactions forming S(9) chains propagating along [010]. The most important contributions to the Hirshfeld surface arise from H...H (32.4%) and C...H/H...C (37.0%) contacts. [ABSTRACT FROM AUTHOR]

Four new heteroleptic Ni(II) complexes with the general formula [Ni(dppe)(L)] (dppe = 1,2-bis-(diphenylphosphino)ethane; L = 4-fluoro-benzyl cyanide dithiolate (Ni-1); 2-trifluoromethyl benzyl cyanide dithiolate (Ni-2); 3-trifluoromethyl benzyl cyanide dithiolate (Ni-3) and 4-trifluoromethyl benzyl cyanide dithiolate (Ni-4)) have been synthesized and characterized spectroscopically as well as by employing single crystal X-ray diffraction. Single crystal X-ray diffraction analyses for Ni-1 and Ni-3 reveal a distorted square planar geometry around the Ni(II) center satisfied by two sulfur and two phosphorus centers of dithiolate and dppe ligands, respectively. Both Ni-1 and Ni-3 form interesting supramolecular arrays sustained by C–H⋯F, C–S⋯H, C⋯H(Ar), C≡N⋯H and (Ar)C⋯F intermolecular interactions. These interactions have further been investigated using Hirshfeld surface analysis. These complexes have been used as heterogeneous electrocatalysts for oxygen evolution reaction (OER) studies and the results suggest that the electrocatalytic activity of Ni-1 outperforms the electrocatalytic activities of the other three complexes and it displays an η10 value of 814 mV and a Tafel slope of 94 mV dec−1. The study unveils the effects of fluoro- and trifluoromethyl substituents and the dihedral angle on the electrocatalytic properties towards the OER of these newly developed complexes. [ABSTRACT FROM AUTHOR]

In the title molecule, C25H29N5O, the diydroquinoxaline unit is not quite planar (r.m.s. deviation = 0.030 Å) as there is a dihedral angle of 2.69 (3)° between the mean planes of the constituent rings and the molecule adopts a hairpin conformation. In the crystal, the polar portions of the molecules are associated through C—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π(ring) and C=O⋯π(ring) interactions, forming thick layers parallel to the bc plane and with the n-octyl groups on the outside surfaces. [ABSTRACT FROM AUTHOR]

A homologous series of 1,2-dimethylimidazolium-based ionic liquids with halide anions are examined by Hirshfeld surface analysis to draw out key structural details of the cation, allowing for a deep understanding of the structure and interactions present within this class of ionic liquids. With respect to cation structures, three distinct alkyl torsion angles are noted when examining the compounds currently reported within the structural database. These alkyl chains account for the largest percentage of cation⋯cation close contacts through a combination of H⋯H and H⋯π interactions. Further, the halide-containing crystals are contrasted with a hydrated form of the compounds, allowing for detailed examination of the changes in non-covalent interactions within the asymmetric unit. It is noted that for the hydrated compound, hydrogen bonding interactions between the water molecule and cation replace the anion⋯cation interactions, accounting, in part, for the lower melting points of these hydrated species. [ABSTRACT FROM AUTHOR]

AbstractDrawing on the driving mechanism of biological muscles and combining the nonlinear hyperelastic characteristics of silicone rubber, a multi-degree-of-freedom pneumatic soft bionic actuator is designed, which can be used as the executing mechanism for soft robots and robotic arms. Using response surface analysis and numerical simulation algorithms, the optimal combination of structural dimensions parameters is determined with the maximum bending and torsion angles output by the actuator as the optimization objectives. Based on the idea of flexible mechanism Piecewise Constant Curvature (PCC) modeling, the kinematics equation of the actuator is derived. Analyze the equivalent motion structure of the actuator and establish a dynamic model of the actuator based on the Lagrange method. The physical model of the actuator is manufactured using rapid prototyping technology. Finally, experimental testing and analysis are conducted on the physical model to obtain the motion and dynamic characteristics curves and empirical formulas of the actuator, which are compared with theoretical and simulation results to verify that the pneumatic soft bionic actuator is feasible and effective. The above research methods, processes, and results can provide reference and inspiration for the research and implementation of pneumatic and hydraulic soft robots and gripping actuators for soft robotic arms. [ABSTRACT FROM AUTHOR]

In the title compound, C31H24N4O2, the di­hydro­quinoxaline units are both essentially planar with the dihedral angle between their mean planes being 64.82 (4)°. The attached phenyl rings differ significantly in their rotational orientations with respect to the di­hydro­quinoxaline planes. In the crystal, one set of C—H⋯O hydrogen bonds form chains along the b-axis direction, which are connected in pairs by a second set of C—H⋯O hydrogen bonds. Two sets of π-stacking inter­actions and C—H⋯π(ring) inter­actions join the double chains into the final three-dimensional structure. [ABSTRACT FROM AUTHOR]

In the title compound, C31H28O4, the phenyl rings of the chalcone unit subtend a dihedral angle of 26.43 (10)°. The phenyl rings of the pendant benzyloxy groups are orientated at 75.57 (13) and 75.70 (10)° with respect to their attached ring. In the crystal, weak C—H⋯O and C—H⋯π interactions link the molecules. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, which showed a breakdown into H⋯H (49.8%), H⋯C/C⋯H (33.8%) and H⋯O/O⋯H (13.6%) interactions with other types making negligible contributions. [ABSTRACT FROM AUTHOR]

In the title molecule, C21H17N3O2, the five-membered ring is slightly ruffled and dihedral angles between the pendant six-membered rings and the central, fivemembered ring vary between 50.78 (4) and 86.78 (10)°. The exocyclic nitrogen lone pair is involved in conjugated π bonding to the five-membered ring. In the crystal, a layered structure is generated by O--H...N and N--H...O hydrogen bonds plus C--H...π(ring) and weak π-stacking interactions. [ABSTRACT FROM AUTHOR]

4-ethylthiosemicarbazide in ethanol facilitated by acid catalysis. There is one crystallographically independent molecule in the asymmetric unit, which shows disorder of the terminal ethyl group of the jasmone carbon chain [site-occupancy ratio = 0.911 (5):0.089 (5)]. The thiosemicarbazone entity [N--N--C(S)--N] is approximately planar, with the maximum deviation of the mean plane through the N/N/C/S/N atoms being 0.0331 (8) Å, while the maximum deviation of the mean plane through the five-membered ring of the jasmone fragment amounts to - 0.0337 (8) Å. The dihedral angle between the two planes is 4.98 (7)°. The molecule is not planar due to this structural feature and the sp³-hybridized atoms of the jasmone carbon chain. Additionally, one H...N intramolecular interaction is observed, with graph-set motif S(5). In the crystal, the molecules are connected through pairs of H...S interactions with R2²(8) and R2¹(7) graph-set motifs into centrosymmetric dimers. The dimers are further connected by H...N interactions with graph-set motif R2²(12), which are related by an inversion centre, forming a mono-periodic hydrogen-bonded ribbon parallel to the b-axis. The crystal structure and the supramolecular assembly of the title compound are compared with four known cis-jasmone thiosemicarbazone derivatives (two crystalline modifications of the non-substituted form, the 4-methyl and the 4-phenyl derivatives). A Hirshfeld surface analysis indicates that the major contributions for the crystal cohesion are from H...H (70.7%), H...S/S...H (13.5%), H...C/C...H (8.8%), and H...N/N...H (6.6%) interfaces (only the disordered atoms with the highest s.o.f. were considered for the evaluation). [ABSTRACT FROM AUTHOR]

A salt of vandetanib, namely, 4‐({4‐[(4‐bromo‐2‐fluorophenyl)amino]‐6‐methoxyquinazolin‐7‐yl}methoxy)‐1‐methylpiperazin‐1‐ium 2‐(butylamino)‐4‐phenoxy‐6‐sulfamoylbenzoate acetonitrile monosolvate, C22H25BrFN4O2+·C17H19N2O5S−·C2H3N, composed of kinase inhibitor vandetanib and sulfamyl diuretic bumetanide in a 1:1 molar ratio, is reported. There is proton transfer between the piperidine ring of vandetanib and the carboxyl group of bumetanide to form the salt. In the vandetanib cation, the arene and pyrimidine rings are not coplanar, their planes subtending a dihedral angle of 60.47 (14)°. The roles of the intermolecular interactions in the crystal packing were clarified using Hirshfeld surface analysis, and two‐dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (40.5%), O...H/H...C (20.7%), C...H/ H...C (18.8%) and N...C/C...N (9.0%) contacts. [ABSTRACT FROM AUTHOR]

The title compound, C16H17N3O3, is racemic as it crystallizes in a centrosymmetric space group (P[\overline{1}]), although the trans disposition of substituents about the central C--C bond is established. The five- and six-membered rings are oriented at a dihedral angle of 75.88 (8)°. In the crystal, N--H...N hydrogen bonds form chains of mol­ecules extending along the c-axis direction that are connected by inversion-related pairs of O--H...N into ribbons. The ribbons are linked by C--H...π(ring) inter­actions, forming layers parallel to the ab plane. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H...H (45.9%), H...N/N...H (23.3%), H...C/C...H (16.2%) and H...O/O...H (12.3%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 100.94Å3 and 13.20%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the electrostatic energy contributions in the title compound. Moreover, the DFT-optimized structure at the B3LYP/6-311 G(d, p) level is compared with the experimentally determined mol­ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap. [ABSTRACT FROM AUTHOR]

The title compound, C27H20N4O3S, crystallizes in the monoclinic system, space group P21/n, with Z = 4. The global shape of the molecule is determined by the orientation of the substituents on the central 4H-1,2,4-triazole ring. The nitrophenyl ring, phenyl ring, and naphthalene ring system are oriented at dihedral angles of 82.95 (17), 77.14 (18) and 89.46 (15)°, respectively, with respect to the triazole ring. The crystal packing features chain formation in the b-axis direction by S...O interactions. A Hirshfeld surface analysis indicates that the highest contributions to surface contacts arise from contacts in which H atoms are involved. [ABSTRACT FROM AUTHOR]

In the title benzyl­ideneaniline Schiff base, C18H22N2O, the aromatic rings are inclined to each other by 46.01(6)°, while the Car--N= C--Car torsion angle is 176.9(1)°. In the crystal, the only identifiable directional inter­action is a weak C--H...π hydrogen bond, which generates inversion dimers that stack along the a-axis direction. [ABSTRACT FROM AUTHOR]

The title compound, C16H11N2OF, is a member of the azo dye family. The dihedral angle subtended by the benzene ring and the naphthalene ring system measures 18.75 (7)°, indicating that the compound is not perfectly planar. An intramolecular N--H...O hydrogen bond occurs between the imino and carbonyl groups. In the crystal, the molecules are linked into inversion dimers by C--H...O interactions. Aromatic π-π stacking between the naphthalene ring systems lead to the formation of chains along [001]. A Hirshfeld surface analysis was undertaken to investigate and quantify the intermolecular interactions. In addition, energy frameworks were used to examine the cooperative effect of these intermolecular interactions across the crystal, showing dispersion energy to be the most influential factor in the crystal organization of the compound. [ABSTRACT FROM AUTHOR]

In the title compound, C20H18O4, the dihedral angle between the 2H-chromen-2-one ring system and the phenyl ring is 89.12(5)°. In the crystal, the molecules are connected through C--H...O hydrogen bonds to generate [010] double chains that are reinforced by weak aromatic p-p stacking interactions. The unit-cell packing can be described as a tilted herringbone motif. The H...H, H...O/O...H, H...C/C...H and C...C contacts contribute 46.7, 24.2, 16.7 and 7.6%, respectively, to its Hirshfeld surface. [ABSTRACT FROM AUTHOR]

In the title compound, C20H18N2S, the asymmetric unit comprises two similar molecules (A and B). In molecule A, the central thiophene ring makes dihedral angles of 89.96 (12) and 57.39 (13)° with the ¹H-pyrrole rings, which are bent at 83.22 (14)° relative to each other, and makes an angle of 85.98 (11)° with the phenyl ring. In molecule B, the corresponding dihedral angles are 89.49 (13), 54.64 (12)°, 83.62 (14)° and 85.67 (11)°, respectively. In the crystal, molecular pairs are bonded to each other by N--H. . .N interactions. N--H. . .. and C--H. . .. interactions further connect the molecules, forming a three-dimensional network. A Hirshfeld surface analysis indicates that H. . .H (57.1% for molecule A; 57.3% for molecule B), C. . .H/H. . .C (30.7% for molecules A and B) and S. . .H/H. . .S (6.2% for molecule A; 6.4% for molecule B) interactions are the most important contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

In the title compound, C25H25NO7S, the molecular conformation is stabilized by intramolecular O--H. . .O and N--H. . .O hydrogen bonds, which form S(6) and S(8) ring motifs, respectively. The molecules are bent at the S atom with a C--SO2--NH--C torsion angle of --70.86 (11)°. In the crystal, molecules are linked by C--H. . .O and N--H. . .O hydrogen bonds, forming molecular layers parallel to the (100) plane. C--H. . .π interactions are observed between these layers. [ABSTRACT FROM AUTHOR]

The title compound, C20H16N2O2, is composed of two monosubstituted benzene rings and one benzimidazole unit. The benzimidazole moiety subtends dihedral angles of 46.16 (7) and 77.45 (8)° with the benzene rings, which themselves form a dihedral angle of 54.34 (9)°. The crystal structure features O--H. . .N and O--H. . .O hydrogen-bonding interactions, which together lead to the formation of two-dimensional hydrogen-bonded layers parallel to the (101) plane. In addition, π-π interactions also contribute to the crystal cohesion. Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are: H. . .H (47.5%), O. . .H/H. . .O (12.4%), N. . .H/H. . .N (6.1%), C. . .H/H. . .C (27.6%) and C. . .C (4.6%). [ABSTRACT FROM AUTHOR]

The research involves synthesizing 1:1 salts of Pipemedic acid (PMA) with oxalic acid (OA), salicylic acid (SA), and p-Toluene sulfonic monohydrate (BS) using a slow evaporation method. Many characterization techniques, including FT-IR, DSC, Single XRD, and DFT calculations, were employed to analyze the salts' structural and physicochemical properties. The proton is transferred from oxalic, salicylic acid, and p-toluene sulfonic monohydrate to pyridine nitrogen of PMA. The salt 1OA, crystallizes in the monoclinic space group P 21/c, with a = 9.923(3) Å a = 90°, b = 9.443(3) Å b = 92.470(10)°and c = 18.248(5) Å g = 90° and volume = 1708.3(9) Å3and Z = 4. The salt 2SA crystallizes in the monoclinic space group P 21/c, with a = 6.8877(3) Å a = 90°.b = 13.9149(6) Å b = 98.092(2)° and c = 21.5313(10) Å g = 90° with volume = 2043.05(16) Å3 and Z = 4.The salt 3BS crystallizes in the monoclinic space group P 21/c, with, a = 9.3352(4) Å a = 90°, b = 12.7754(5) Å b = 97.722(2)°, c = 19.5462(8) Å g = 90°,with volume = 2309.96(16) Å3 and Z = 4. Supramolecular centrosymmetric ring motifs are formed by N–H···O hydrogen bonds between protonated nitrogen of the pyridone ring and the carboxylic O atom of the oxalate ion, in both 1OA and 2SA. The dihedral angles of 1OA, 2SA, and 3BS are found to be 43.63°, 88.19°, and 53.89° respectively. The Hirshfeld surfaces and the related 2D fingerprint plots were explored which uncovered that more than two-thirds of close contacts were related to H⋯H, C–H, N–H, and C–C bonding interactions whereas in 3BS, the structure is stabilized by N–H···O and N–H···S hydrogen bonding interactions. These weak associations assume a significant role in crystal packing as revealed by the Hirshfeld surfaces and the related 2D fingerprint plots. [ABSTRACT FROM AUTHOR]

The reaction between the (R,S)-fixolide 4-methyl­thio­semicarbazone and PdII chloride yielded the title compound, [Pd(C20H30N3S)2]·C2H6O {common name: trans-bis­[(R,S)-fixolide 4-methyl­thio­semicarbazonato-κ²N²S]palladium(II) ethanol monosolvate}. The asymmetric unit of the title compound consists of one bis-thio­semicarbazonato PdII complex and one ethanol solvent mol­ecule. The thio­semicarbazononato ligands act as metal chelators with a trans configuration in a distorted square-planar geometry. A C—HS intra­molecular inter­action, with graph-set motif S(6), is observed and the coordination sphere resembles a hydrogen-bonded macrocyclic environment. Additionally, one C—HPd anagostic inter­action can be suggested. Each ligand is disordered over the aliphatic ring, which adopts a half-chair conformation, and two methyl groups [s.o.f. = 0.624 (2):0.376 (2)]. The disorder includes the chiral carbon atoms and, remarkably, one ligand has the (R)-isomer with the highest s.o.f. value atoms, while the other one shows the opposite, the atoms with the highest s.o.f. value are associated with the (S)-isomer. The N—N—C(=S)—N fragments of the ligands are approximately planar, with the maximum deviations from the mean plane through the selected atoms being 0.0567 (1) and −0.0307 (8) Å (r.m.s.d. = 0.0403 and 0.0269 Å) and the dihedral angle with the respective aromatic rings amount to 46.68 (5) and 50.66 (4)°. In the crystal, the complexes are linked via pairs of N—HS inter­actions, with graph-set motif R2²(8), into centrosymmetric dimers. The dimers are further connected by centrosymmetric pairs of ethanol mol­ecules, building mono-periodic hydrogen-bonded ribbons along [011]. The Hirshfeld surface analysis indicates that the major contributions for the crystal cohesion are [atoms with highest/lowest s.o.f.s considered separately]: HH (81.6/82.0%), HC/CH (6.5/6.4%), HN/NH (5.2/5.0%) and HS/SH (5.0/4.9%). [ABSTRACT FROM AUTHOR]

In the title compound, C15H14N2O2·H2O, the 1H-pyrrole ring makes a dihedral angle of 59.95 (13)° with the phenyl ring. In the crystal, the mol­ecules are connected by C—HO hydrogen bonds into layers parallel to the (020) plane, while two mol­ecules are connected to the water mol­ecule by two N—HO hydrogen bonds and one mol­ecule by an O—HO hydrogen bond. C—Hπ and π–π inter­actions further link the mol­ecules into chains extending in the [01] direction and stabilize the mol­ecular packing. According to a Hirshfeld surface study, HH (49.4%), CH/HC (23.2%) and OH/HO (20.0%) inter­actions are the most significant contributors to the crystal packing. [ABSTRACT FROM AUTHOR]

In the title compound, C19H20Cl2N2O, the seven-membered 1,4-diazepane ring adopts a chair conformation while the 4-chloro­phenyl substituents adopt equatorial orientations. The chloro­phenyl ring at position 7 is disordered over two positions [site occupancies 0.480 (16):0.520 (16)]. The dihedral angle between the two benzene rings is 63.0 (4)°. The methyl groups at position 3 have an axial and an equatorial orientation. The compound exists as a dimer exhibiting inter­molecular N—HO hydrogen bonding with R²2(8) graph-set motifs. The crystal structure is further stabilized by C—HO hydrogen bonds together with two C—Clπ (ring) inter­actions. The geometry was optimized by DFT using the B3LYP/6–31 G(d,p) level basis set. In addition, the HOMO and LUMO energies, chemical reactivity parameters and mol­ecular electrostatic potential were calculated at the same level of theory. Hirshfeld surface analysis indicated that the most important contributions to the crystal packing are from HH (45.6%), ClH/HCl (23.8%), HC/CH (12.6%), HO/OH (8.7%) and CCl/ClC (7.1%) inter­actions. Analysis of the inter­action energies showed that the dispersion energy is greater than the electrostatic energy. A crystal void volume of 237.16 ų is observed. A mol­ecular docking study with the human oestrogen receptor 3ERT protein revealed good docking with a score of −8.9 kcal mol−1. [ABSTRACT FROM AUTHOR]

The reaction of o-phenylenediamine (OPD), sodium naphthalene1,5-disulfonate (Na2NDS) and nickel sulfate in an ethanol--water mixture yielded the title compound, [Ni(OPD)2(H2O)2]⋅NDS or [Ni(C6H8N2)2(H2O)2](C10H6O6S2). This salt consists of a complex [Ni(OPD)2(H2O)2]2+ cation with two bidentate OPD ligands and trans aqua ligands, and a non-coordinating NDS2- anion, which is the double-deprotonated form of H2NDS. The NiII atom is situated at a center of inversion and exhibits a slightly tetragonally distorted {O2N4} octahedral coordination environment, with four shorter equatorial Ni--N bonds [2.0775 (17) and 2.0924 (18) Å] and a longer axial Ni--O bond [2.1381 (17) Å ]. The OPD ligand is located about an inversion center and is nearly coplanar with the NiN4 plane [dihedral angle 0.95 (9)°]. In the crystal, the cations and anions are connected by charge-assisted intermolecular N--H⋯O and O--H⋯O hydrogen-bonding interactions into the tri-periodic network structure. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (44.1%), O⋯H/H⋯O (34.3%), C⋯H/H⋯C (14.8%) C⋯C (6.5%) (involving the cations) and O⋯H/H⋯O (50%), H⋯H (25%), C⋯H/H⋯C (15.3%), C⋯C (8.2%) (involving the anions) interactions. [ABSTRACT FROM AUTHOR]

In the title molecule, C14H11NO3, the dihydroquinoline core deviates slightly from planarity, indicated by the dihedral angle of 1.07 (3)° between the two sixmembered rings. In the crystal, layers of molecules almost parallel to the bc plane are formed by C--H• • •O hydrogen bonds. These are joined by π--π stacking interactions. A Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H• • •H (36.0%), H• • •C/ C• • •H (28.9%) and H• • •O/O• • •H (23.5%) interactions. The evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the dispersion energy contribution. Moreover, the molecular structure optimized by density functional theory (DFT) at the B3LYP/6-311G(d,p) level is compared with the experimentally determined molecular structure in the solid state. The HOMO--LUMO behaviour was elucidated to determine the energy gap. [ABSTRACT FROM AUTHOR]

In the title salt, C15H12FN2O+•Cl-H2O, the imidazo[1,2-a]pyridin-1-ium ring system of the cation is almostly planar [maximum deviaition = -0.047 (2) Å for the ring C atom with the attached arene ring] and forms a dihedral angle of 61.81 (6)° with the plane of the fluorophenyl ring. In the crystal, water molecules form an R24(8) motif parallel to the (100) plane by bonding with the chloride ions via O--H• • •Cl hydrogen bonds. The cations are connected along the b axis via N--H• • •O hydrogen bonds involving the O atoms of water molecules, and C--H• • •O, C--H• • •Cl and π--π interactions [centroid-to-centroid distance = 3.6195 (8) Å] form layers parallel to the (100) plane. Furthermore, these layers are connected via π--π interactions [centroid-to-centroid distance = 3.8051 (9) Å] that further consolidate the crystal structure. [ABSTRACT FROM AUTHOR]

The title compound, C32H28F2N2O2, a highly functionalized tetrahydropyridine, was synthesized by a one-pot multi-component reaction of 4-fluoroaniline, ethyl acetoacetate and benzaldehyde at room temperature using sodium lauryl sulfate as a catalyst. The compound crystallizes with two molecules in the asymmetric unit. The tetrahydropyridine ring adopts a distorted boat conformation in both molecules and the dihedral angles between the planes of the fluoro-substituted rings are 77.1 (6) and 77.3 (6)°. The amino group and carbonyl O atom are involved in an intramolecular N--H• • •O hydrogen bond, thereby generating an S(6) ring motif. In the crystal, molecules are linked by C--H• • •F hydrogen bonds forming a three-dimensional network and C--H• • •π interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H• • •H (47.9%), C• • •H/H• • •C (30.7%) and F• • •H/ H• • •F (12.4%) contacts. The optimized structure calculated using density functional theory (DFT) at the B3LYP/6-311+G(2d,p) level is compared with the experimentally determined molecular structure in the solid state. The HOMO--LUMO behaviour was used to determine the energy gap and the Natural Bond Orbital (NBO) analysis was done to study donor-- acceptor interconnections. [ABSTRACT FROM AUTHOR]

The title compound, C11H3I3N4O4.C2H6O, crystallizes in the triclinic P1 space group with one independent molecule and one ethanol solvent molecule in the asymmetric unit. The benzene ring and the methylcarbonohydrazonoyl dicyanide group of the main molecule makes a dihedral angle of 57.91 (16). In the crystal, O--H..O and N--H...O hydrogen bonds link pairs of molecules, forming dimers with R2 2(14) motifs. These dimers are connected by O--H...O hydrogen bonds into chains along the a-axis direction, forming R2 2(16) ring motifs. Further O--H...O interactions involving the ethanol solvent molecule connect the chains into a three-dimensional network. In addition, C--I... interactions are observed. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

The title benzimidazole compounds, namely, 2‐(4‐methoxynaphthalen‐1‐yl)‐1H‐benzo[d]imidazole, C18H14N2O (I) and 2‐(4‐methoxynaphthalen‐1‐yl)‐1‐[(4‐methoxynaphthalen‐1‐yl)methyl]‐1H‐benzo[d]imidazole ethanol monosolvate, C30H24N2O2·C2H6O (II), were synthesized by the condensation reaction of benzene‐1,2‐diamine with 4‐methoxynaphthalene‐1‐carbaldehyde in the ratios 1:1 and 1:2, respectively. In I, the mean plane of the naphthalene ring system is inclined to that of the benzimidazole ring by 39.22 (8)°, while in II, the corresponding dihedral angle is 64.76 (6)°. This difference is probably influenced by the position of the second naphthalene ring system in II; it is inclined to the benzimidazole ring mean plane by 77.68 (6)°. The two naphthalene ring systems in II are inclined to one another by 75.58 (6)°. In the crystal of I, molecules are linked by N—H...N hydrogen bonds to form chains propagating along the a‐axis direction. Inversion‐related molecules are also linked by a C—H...π interaction linking the chains to form layers lying parallel to the ac plane. In the crystal of II, the disordered ethanol molecule is linked to the molecule of II by an O—H...N hydrogen bond. There are a number of C—H...π interactions present, both intra‐ and intermolecular. Molecules related by an inversion centre are linked by C—H...π interactions, forming a dimer. The dimers are linked by further C—H...π interactions, forming ribbons propagating along the b‐axis direction. The interatomic contacts in the crystal structures of both compounds were explored using Hirshfeld surface analysis. The molecular structures of I and II were determined by density functional theory (DFT) calculations at the M062X/6‐311+g(d) level of theory and compared with the experimentally determined molecular structures in the solid state. Local and global reactivity descriptors were computed to predict the reactivity of the title compounds. Both compounds were shown to exhibit significant anticorrosion properties with respect to iron and copper. [ABSTRACT FROM AUTHOR]

The synthesis and crystal structure of a monoclinic polymorph of 2-amino-5-chlorobenzophenone oxime, C13H11ClN2O, are presented. The molecular conformation results from twisting of the phenyl and 2-amino-5-chloro benzene rings attached to the oxime group, which subtend a dihedral angle of 80.53 (4)°. In the crystal, centrosymmetric dimers are formed as a result of pairs of strong O--H--N hydrogen bonds. A comparison is made to a previously known triclinic polymorph, including differences in atom-atom contacts obtained via a Hirshfeld-surface analysis. [ABSTRACT FROM AUTHOR]

The synthesis and crystal structure of a monoclinic polymorph of 2-amino-5-chlorobenzophenone oxime, C13H11ClN2O, are presented. The molecular conformation results from twisting of the phenyl and 2-amino-5-chloro benzene rings attached to the oxime group, which subtend a dihedral angle of 80.53 (4)°. In the crystal, centrosymmetric dimers are formed as a result of pairs of strong O--H⋯N hydrogen bonds. A comparison is made to a previously known triclinic polymorph, including differences in atom-atom contacts obtained via a Hirshfeld-surface analysis. [ABSTRACT FROM AUTHOR]

In the title compound, C20H12N6O-C2H6OS, the [1,2,4]triazolo[1,5-a]pyridine ring system is almost planar and makes dihedral angles of 16.33 (7) and 46.80 (7)°, respectively, with the phenylamino and phenyl rings. In the crystal, molecules are linked by intermolecular N--H- - -O and C--H- - -O hydrogen bonds into chains along the b-axis direction through the dimethyl sulfoxide solvent molecule, forming C(10)R2 1(6) motifs. These chains are connected via S--O- - -- interactions, -- stacking interactions between the pyridine rings [centroid-to-centroid distance = 3.6662 (9) A ° ] and van derWaals interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H- - -H (28.1%), C- - -H/H- - -C (27.2%), N- - -H/H- - -N (19.4%) and O- - -H/H- - -O (9.8%) interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C11H10F4N2O2, the conformation about the N--C--C--O bond is gauche [torsion angle = 61.84 (13)°]. In the crystal, N--H-- -O hydrogen bonds link the molecules into [010] chains, which are cross-linked by C--H-- -F and C--H-- -- contacts. Hirshfeld surface analysis was conducted to aid in the visualization of these various influences on the packing. This analysis showed that the largest contribution to the surface contacts arises from F-- -H/H-- -F interactions (35.6%), followed by O-- -H/H-- -O (17.8%) and H-- -H (12.7%). [ABSTRACT FROM AUTHOR]

The synthesis and crystal structure of the title compound, C12H16FNO3S, which is related to the herbicide flufenacet, are presented. The dihedral angle between the amide group and the fluorinated benzene ring is 87.30 (5)° and the N-C-C-S torsion angle defining the orientation of the methylsulfonyl substituent relative to the amide group is 106.91 (11)°. In the crystal, inversion-related molecules form dimers as a result of pairwise C-H...O hydrogen bonds, which appear to be reinforced by short O···π - contacts [O...Cg = 3.0643 (11) A °]. A Hirshfeld surface analysis was used to quantify the various types of intermolecular contacts, which are dominated by H atoms. [ABSTRACT FROM AUTHOR]

The syntheses and crystal structures of four salts of amitriptynol (C20H25NO) with different carboxylic acids are described. The salts formed directly from solutions of amitriptyline (which first hydrolysed to amitriptynol) and the corresponding acid in acetonitrile to form amitriptynolium [systematic name: (3-{2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylazanium] 4-methoxybenzoate monohydrate, C20H26NO+C8H7O3 -H2O, (I), amitriptynolium 3,4-dimethoxybenzoate trihydrate, C20H26NO+·C9H9O4 -3H2O, (II), amitriptynolium 2-chlorobenzoate, C20H26NO+·C7H4ClO2 -, (III), and amitriptynolium thiophene-2-carboxylate monohydrate, C20H26NO+·C5H3-O2S-H2O, (IV). Compound (III) crystallizes with two cations, two anions and six water molecules in the asymmetric unit. The different conformations of the amitriptynolium cations are determined by the torsion angles in the dimethylamino-propyl chains and the -CH2-CH2- bridge between the benzene rings in the tricyclic ring system, and are complicated by disorder of the bridging unit in II and III. The packing in all four salts is dominated by N-H...O and O- H...O hydrogen bonds. Hirshfeld surface analyses show that the amitriptynolium cations make similar inter-species contacts, despite the distinctly different packing in each salt. [ABSTRACT FROM AUTHOR]

The title compound, C27H26N2O6S2, possesses potential antimicrobial, analgesic, and anti-inflammatory activity. This compound has three tautomeric forms, which relative energies were estimated with quantum-chemical calculations. All these tautomers (dienol form 7A, keto-enol form 7B, and diketo form 7C) were optimized by the M06-2X/cc-pVTZ method in a vacuum, using the PCM model with chloroform and DMSO as solvent. The diketo form of the title compound proved to be the most energetically favourable as compared to the keto-enol or dienol forms. The diketo form can exist as three possible stereoisomers with the same configuration of one stereogenic center and different configurations of the stereogenic centers at two other atoms: (R, R, R), (S, R, S) and (R, R, S). The (R, R, S) stereoisomer was found in the crystal phase. It was revealed that the thiazine rings of equivalent benzothiazine fragments have different conformations, (a sofa or a half-chair). The two bicyclic fragments connected through the phenylmethylene group are oriented almost orthogonal to each other, subtending a dihedral angle of 82.16(7)°. [ABSTRACT FROM AUTHOR]

The title compound, C20H21F3N2O4, features a main twelve-membered difuryl ring with which the furan rings make dihedral angles of 76.14 (5) and 33.81 (5)°. The dihedral angle between the furan rings is 42.55 (7)°. The six-membered nitrogen heterocycle has a twist-boat conformation. In the crystal, pairs of molecules are connected by intermolecular C--H· · ·O interactions, generating an R2 2(14) ring motif. These pairs of molecules form zigzag chains along the aaxis direction by means of C--H· · ·F interactions. Furthermore, C--H· · ·π and C-F· · ·π interactions link the molecules into chains along the b-axis direction, forming sheets parallel to the (001) plane. These sheets are also connected by van der Waals interactions. [ABSTRACT FROM AUTHOR]

The title compound, C16H11N3O3, belongs to the family of azo dyes. In the light of a single-crystal X-ray study, it is evident that of the tautomeric forms (azo-hydrazone), the hydrazone form is the predominant form in the solid state, namely, (1E)-1-[2-(3-nitro­phen­yl)hydrazin-1-yl­idene]-1,2-di­hydro­naphthalen-2-one. The naphthol and benzene fragments attached to the -N=N-moiety adopt the s-trans conformation. Furthermore, the mol­ecules are nearly coplanar, subtending a dihedral angle of 2.63 (5)°. An intra­molecular N--H⋯O hydrogen bond occurs. There are only two types of inter­molecular inter­actions in the crystal structure: strong hydrogen-bonding C--H⋯O inter­actions and π-π stacking inter­actions. The importance of C--H⋯O inter­actions in the mol­ecular packing is reflected by the relatively high contributions (28.5%) made by O⋯H/H⋯O contacts to the Hirshfeld surface. [ABSTRACT FROM AUTHOR]

The title compound, C8H8O2S2, contains a cyclohexane-1,3-dione ring, which has a twist-boat conformation. The C2S2 ring is close to planar (r.m.s. deviation = 0.023 A °) and the dihedral angle between the mean planes of the cyclohexane and 1,3-dithietane rings is 9.1 (3)°. Short intramolecular S···O contacts occur [2.719 (5) and 2.740 (5) A ° ]. In the crystal, the molecules are linked by weak C--H···S hydrogen bonds and short [3.165 (5) A ° ] S···O contacts, forming (010) layers. The prevalence of these interactions is illustrated by an analysis of the three-dimensional Hirshfeld surface and by two-dimensional fingerprint plots. [ABSTRACT FROM AUTHOR]

The title compound, C35H22ClNO7, is a non-liquid crystal with a bent-shaped molecule. The dihedral angles between adjacent aromatic rings in the molecule (starting from the cyanobenzene ring) are 72.61 (2), 87.69 (4), 64.08 (2) and 88.23 (2)°, indicating that adjacent rings are close to perpendicular to each other. In the crystal, the molecules are linked by weak C--H--N and C-H-tt interactions, thereby forming a two-dimensional supramolecular architecture in the ac plane. The most important contributions to the crystal packing arise from H--H (59.3%), S--H (27.4%) and O--H (7.5%) interactions, as determined by a Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

The crystal used for structure determination contained, along with the title compound, C17H14BrN3O4, an admixture [0.0324 (11)] of its 7-bromo isomer. The 2,3-dihydro-1H-indole ring system is nearly planar, while the conformation of the 4H-pyran ring is close to a flattened boat. The mean planes of these fragments form a dihedral angle of 86.67 (9)⋅. The carboxylate group lies near the plane of 4H-pyran, its orientation is stabilized by an intramolecular C--H⋅ ⋅ ⋅O contact. In the crystal, the molecules are connected into layers by N--H⋅ ⋅ ⋅N and N--H⋅ ⋅ ⋅O hydrogen bonds. The most important contributions to the crystal packing are from H⋅ ⋅ ⋅H (33.1%), O⋅ ⋅ ⋅H/H⋅ ⋅ ⋅O (16.3%), N⋅ ⋅ ⋅H/H⋅ ⋅ ⋅N (12.1%), Br⋅ ⋅ ⋅H/H⋅ ⋅ ⋅Br (11.5%) and C⋅ ⋅ ⋅H/H⋅ ⋅ ⋅C (10.6%) interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C19H13BrN2O, the pyridine ring is essentially planar [maximum deviation = 0.024 (4) Å for the N atom] and makes dihedral angles of 74.6 (2) and 65.8 (2)°, respectively, with the phenyl and bromo­phenyl rings, which subtend a dihedral angle of 63.1 (2)°. In the crystal, mol­ecules are connected along the c-axis direction via C--Br⋯π inter­actions, generating zigzag chains parallel to the (010) plane. C--H⋯N and C--H⋯O hydrogen-bonding inter­actions further connect the mol­ecules, forming a three-dimensional network and reinforcing the mol­ecular packing. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (36.2%), C⋯H/H⋯C (21.6%), N⋯H/H⋯N (12.2%), and Br⋯H/H⋯Br (10.8%) inter­actions. [ABSTRACT FROM AUTHOR]

The molecule of the title compound, C14H8Br3N3O2, consists of three almost planar groups: the central dibromoethenyldiazene fragment and two attached aromatic rings. The mean planes of these rings form dihedral angles with the plane of the central fragment of 26.35 (15) and 72.57 (14)° for bromine- and nitro-substituted rings, respectively. In the crystal, C--H⋯Br interactions connect molecules, generating zigzag C(8) chains along the [100] direction. These chains are linked by C--Br⋯π interactions into layers parallel to (001). van der Waals interactions between the layers aid in the cohesion of the crystal packing. The most substantial contributions to crystal packing, according to a Hirshfeld surface analysis, are from Br⋯H/H⋯Br (20.9%), C⋯H/H⋯C (15.2%), O⋯H/H⋯O (12.6%) and H⋯H (11.7%) contacts. [ABSTRACT FROM AUTHOR]

The title compound, C20H24BrNO2, is chiral at the carbon atoms on either side of the oxygen atom of the oxazolidine ring and crystallizes as a racemate. The 1,3-oxazolidine ring adopts an envelope conformation with the N atom in an endo position. The mean plane of the oxazolidine ring makes dihedral angles of 77.74 (10) and 45.50 (11)°, respectively, with the 4-bromophenol and 1,3,5-trimethylbenzene rings. In the crystal, adjacent molecules are connected via C--H⋯O hydrogen bonds and C--H⋯π interactions into layers parallel to the (200) plane. The packing is strengthened by van der Waals interactions between parallel molecular layers. A Hirshfeld surface analysis shows that H⋯H (58.2%), C⋯H/H⋯C (18.9%), and Br⋯H/H⋯Br (11.5%) interactions are the most abundant in the crystal packing. [ABSTRACT FROM AUTHOR]

In the title compound, C18H16ClNO2S, the thiazole ring subtends dihedral angles of 13.12 (14) and 43.79 (14)° with the attached chlorophenyl and phenyl rings, respectively. In the crystal, C--H.... π interactions link the molecules, forming a three-dimensional network. The roles of the various intermolecular interactions were clarified by Hirshfeld surface analysis, which reveals that the most important contributions to the crystal packing are from H...H (39.2%), H...C/ C...H (25.2%), Cl...H/H...Cl (11.4%) and O...H/H...O (8.0%) contacts. [ABSTRACT FROM AUTHOR]

The title compound, C4H9N5 2+.2NO3-, crystallizes in the monoclinic crystal system, space group P21/c. The asymmetric unit, which comprises a diprotonated triaminopyrimidine dication and two nitrate anions, has an almost planar geometry with a dihedral angle of 0.92 (4)° between the mean plane of the cation and that defined by both anions. In the crystal, hydrogen-bonding interactions between the 2,4,6-triaminopyrimidine cation and the nitrate anions lead to a one-dimensional supramolecular network with weak anionic interactions forming a three-dimensional network. These interactions were investigated using Hirshfeld surface analysis, which indicates that the most important contributions for the packing arrangement are from O...H/H...O (53.2%), N...H/H...N (12.5%) and C...H/H...C (9.6%) interactions. Energy framework analysis showed that of the components of the framework energies, electrostatic repulsion (Erep) is dominant. [ABSTRACT FROM AUTHOR]

In the title compound, C21H22N2O3S, the 1,2-oxazole ring makes the dihedral angles of 9.16 (16) and 87.91 (17)°, respectively, with the toluene and phenyl rings, while they form a dihedral angle of 84.42 (15)° with each other. The C--S--N--Cpr and C--S--N--Cme (pr = propene, me = 3-methyl-1,2-oxazole) torsion angles are 86.8 (2) and -100.6 (3)°, respectively. In the crystal, molecules are linked by C--H...O hydrogen bonds, generating a threedimensional network. A Hirshfeld surface analysis was performed to investigate the contributions of the different intermolecular contacts within the supramolecular structure. The major interactions are H H (53.6%), C...H/H...C (20.8%) and O...H/H...O (17.7%). [ABSTRACT FROM AUTHOR]

In the title compound, C16H11BrN6O.2C2H6OS, the 1,2,3,7-tetrahydroimidazo[ 1,2-a]pyridine ring system and the oxindole moiety are both nearly planar [maximum deviations = 0.042 (2) and 0.115 (2) Å, respectively] and their planes form a dihedral angle of 86.04 (5)° with each other. Intermolecular N--H...O, C--H...O and C--H...N hydrogen bonds link molecules in the crystal through the O atoms of the solvent molecules, generating a three-dimensional network. A Hirshfeld surface analysis was performed to further analyse the intermolecular interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C15H12N2O3S, there are two mol­ecules (A and B) in the asymmetric unit. The attached phenol and quinoline moieties of each mol­ecule are almost coplanar with a dihedral angle of 6.05 (15)° for mol­ecule A and 1.89 (13)° for mol­ecule B. The crystal structure features N—HO and C—HO hydrogen bonds, C—Hπ inter­actions and π–π stacking inter­actions. Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are CH/HC (29.2%), OH/HO (28.6%) and HH (28.5%). [ABSTRACT FROM AUTHOR]

The title Schiff base compound, C20H20N2O4, synthesized by the condensation reaction of methyl 3-amino-4-methyl­benzoat and glyoxal in ethanol, crystallizes in the the monoclinic space group P21/n. The mol­ecule is Z-shaped with the C—N—C—C torsion angle being 47.58 (18)°. In the crystal, pairs of mol­ecules are linked via C—HN hydrogen bonds, forming centrosymetric dimers with an R2²(8) ring motif; this connectivity leads to the formation of columns running along the a-axis direction. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to explore the inter­molecular inter­actions and revealed that the most significant contributions to the crystal packing are from HH (49.4%), HO/OH (19.0%) and HC/CH (17.5%) contacts. Energy frameworks were constructed through different inter­molecular inter­action energies to investigate the stability of the compound. The net inter­action energies for the title compound were found to be electrostatic (Eele = −48.4 kJ mol−1), polarization (Epol = −9.7 kJ mol−1), dispersion (Edis = −186.9 kJ mol−1) and repulsion (Erep = 94.9 kJ mol−1) with a total inter­action energy, Etot, of −162.4 kJ mol−1. [ABSTRACT FROM AUTHOR]