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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]

The molecular and crystal structure of (E)-2-[(benzo[d]thiazol-2-ylimino)- methyl]-5-(diethylamino)phenol (C18H19N3O2S, Et2N-Bz) and its unexpected reaction product with triphenylborane, 2,2-diphenyl-1,3-dioxa-2-borata-1,2-dihydronaphthalene [systematic name: N,N-diethyl-2,2-diphenyl-2H-1,3λ³,2λ4-benzodioxaborinin-7-amine, C23H24BNO2, (I)] are described. For Et2N-Bz, the hydroxyl group is involved in an intramolecular hydrogen bond with the imino nitrogen atom and the C N bond displays an E configuration. The crystal packing is characterized by layers of inversion dimers parallel to the (101) plane and chains of molecule in the a-axis direction formed through C--H⋯O interactions. Complex (I) crystallizes with two molecules (A and B) in the asymmetric unit, which differ in the orientation of the ethyl groups. The 1,3- dioxa-2-borata-1,2,3,4-tetrahydronaphthalene ring displays a slight envelope conformation with the boron atom as the flap. In the crystal packing, chains of alternating A and B molecules formed by C--H⋯O hydrogen bonds run in the b-axis direction. The UV--vis absorption and emission properties of the compounds are discussed and their aggregation-induced emission properties are further investigated. [ABSTRACT FROM AUTHOR]

The title compound, C10H14BrN5O2S, is the bromobenzenesulfonamide derivative of the type 2 diabetes drug metformin. The asymmetric unit contains two molecules with almost identical conformations but a different orientation of the bromophenyl moiety. Both molecules exhibit intramolecular N--H· · ·N and N--H· · ·O hydrogen bonds. The molecular packing features chain formation in the a-axis direction by alternating N--H· · ·N and N--H· · ·O interactions. In addition, ring motifs consisting of four molecules and π-π interactions between the phenyl rings contribute to the three-dimensional architecture. A Hirshfeld surface analysis shows that the largest contributions to surface contacts arise from contacts in which H atoms are involved. [ABSTRACT FROM AUTHOR]

An easily accessible experimental set-up to grow large single crystals of two sweeteners readily available in supermarkets, erythritol and xylitol, is described. The crystallization of these compounds illustrates the principles of crystallization by evaporation. As these artificial sweeteners are also known to induce a cool sensation in the mouth, the crystal-growing experiment is complemented with a simple calorimetric set-up to demonstrate the endothermic nature of the dissolution of the selected sweeteners in a more quantitative approach by measuring the heat of dissolution (ΔHdiss). The choice of these two sweeteners also allows use of the freely available WebCSD and Mercury tools to visualize their three-dimensional structure, crystal packing and powder diffractograms, and to deepen stereochemical concepts such as stereoisomers and meso compounds. [ABSTRACT FROM AUTHOR]

In the title molecule, C13H13N3O, the isoxazole ring is inclined to the benzimidazole ring at a dihedral angle of 69.28 (14)°. In the crystal, N--H⋯N hydrogen bonds between neighboring benzimidazole rings form chains along the a-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (48.8%), H⋯C/C⋯H (20.9%) and H⋯N/N⋯H (19.3%) interactions. The optimized structure calculated using density functional theory at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap is 4.9266 eV. [ABSTRACT FROM AUTHOR]

The title compound, C18H16N2O3S, was synthesized by reaction of 2-mercapto-3- phenylquinazolin-4(3H)-one with ethyl chloroacetate. The quinazoline ring forms a dihedral angle of 86.83 (5)° with the phenyl ring. The terminal methyl group is disordered by a rotation of about 60° in a 0.531 (13): 0.469 (13) ratio. In the crystal, C--H…O hydrogen-bonding interactions result in the formation of columns running in the [010] direction. Two parallel columns further interact by C--H…O hydrogen bonds. The most important contributions to the surface contacts are from H…H (48.4%), C…H/H…C (21.5%) and O…H/H…O (18.7%) interactions, as concluded from a Hirshfeld analysis. [ABSTRACT FROM AUTHOR]

In the title pyrazoline derivative, C16H16N2O3·H2O, the pyrazoline ring has an envelope conformation with the substituted sp² C atom on the flap. The pyrazoline ring makes angles of 86.73 (12) and 13.44 (12)° with the tris­ubstituted and disubstituted benzene rings, respectively. In the crystal structure, the mol­ecules are connected into chains running in the b-axis direction by O—H∙∙∙N hydrogen bonding. Parallel chains inter­act through N—H∙∙∙O hydrogen bonds and π–π stacking of the tris­ubstituted phenyl rings. The major contribution to the surface contacts are H∙∙∙H contacts (44.3%) as concluded from a Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

The structure of the title compound (systematic name: N-{[(2-hy­droxy­phen­yl)methyl­idene]amino}­morpholine-4-carbo­thio­amide), C12H15N3O2S, was prev­iously determined (Koo et al., 1977) using multiple-film equi-inclination Weissenberg data, but has been redetermined with higher precision to explore its conformation and the hydrogen-bonding patterns and supra­molecular inter­actions. The mol­ecular structure shows intra­molecular O—H···N and C—H···S inter­actions. The configuration of the C=N bond is E. The mol­ecule is slightly twisted about the central N—N bond. The best planes through the phenyl ring and the morpholino ring make an angle of 43.44 (17)°. In the crystal, the mol­ecules are connected into chains by N—H···O and C—H···O hydrogen bonds, which combine to generate sheets lying parallel to (002). The most prominent contribution to the surface contacts are H···H contacts (51.6%), as concluded from a Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

The synthesis, spectroscopic data, crystal and molecular structures of two N'-(1-phenylbenzylidene)-2-(thiophen-3-yl)acetohydrazides, namely N'-[1-(4-hydroxyphenyl)benzylidene]-2-(thiophen-3-yl)acetohydrazide, C13H10N2O2S,(3a), and N'-[1-(4-methoxyphenyl)benzylidene]-2-(thiophen-3-yl)acetohydrazide, C14H14N2O2S, (3b), are described. Both compounds differ in the substituent at the para position of the phenyl ring: -OH for (3a) and -OCH3 for (3b). In (3a), the thiophene ring is disordered over two orientations with occupancies of 0.762 (3) and 0.238 (3). The configuration about the C= N bond is E. The thiophene and phenyl rings are inclined by 84.0 (3) and 87.0 (9)° for the major- and minor-occupancy disorder components in (3a), and by 85.89 (12)° in (3b). Although these dihedral angles are similar, the conformation of the linker between the two rings is different [the C--C--C--N torsion angle is -ac for (3a) and -sc for (3b), while the C6--C7--N9--N10 torsion angle is +ap for (3a) and -sp for (3b)]. A common feature in the crystal packing of (3a) and (3b) is the presence of N--H···O hydrogen bonds, resulting in the formation of chains of molecules running along the b-axis direction in the case of (3a), or inversion dimers for (3b). The most prominent contributions to the surface contacts are those in which H atoms are involved, as confirmed by an analysis of the Hirshfeld surface. [ABSTRACT FROM AUTHOR]

In the title compound, C15H14IN3O2·CH3OH, two aromatic rings are linked by an N-substituted hydrazide function. The dihedral angle between the aromatic rings is 10.53 (8)°. The stereochemistry about the imine function is E. The methanol molecule forms an O-H...O hydrogen bond to the hydrazide O atom. In the crystal, chains of molecules running along the c-axis direction are formed by O-H...O hydrogen bonds. Adjacent chains are linked through N-H...O hydrogen bonds and π-π stacking interactions. The intermolecular interactions in the crystal packing were investigated using Hirshfeld surface analysis, which indicated that the most significant contacts are H...H (38.2%), followed by C...H/H...C (20.6%), O...H/H...O (11.1%) and I...H/H...I (9.7%). [ABSTRACT FROM AUTHOR]

In the title compound, C7H8N4S2, the thiophene ring shows rotational disorder over two orientations in a 0.6957 (15):0.3043 (15) ratio. The plane of the 1,2,4- triazole ring makes a dihedral angle of 75.02 (17)º with the major-disorder component of the thiophene ring. In the crystal, two types of inversion dimers, described by the graph-set motifs R²2(8) and R²2(10), are formed by N--H ... S interactions. Chains of molecules running in the [101] direction are linked by weaker N--H ... N interactions. The thiophene ring is involved in π--π and C-- H ... π interactions. [ABSTRACT FROM AUTHOR]

The title compound, C17H12BrN3O2, was unexpectedly isolated during an attempt to synthesize pyridodiazepinediones and identified as an oxazolo-naphthyridinone derivative. The almost planar oxazolonaphthyridinone ring (r.m.s. deviation = 0.016 Å) makes a dihedral angle of 61.6 (2)° with the phenyl ring. In the crystal, columns of molecules stacked along the a axis are formed by π-π interactions between the six-membered rings of the oxazolonaphthyridone moieties [centroid-to-centroid distances = 3.494 (2)-3.906 (3) Å], which further interact through C--H⋯π contacts with the phenyl rings. [ABSTRACT FROM AUTHOR]

Facile synthetic routes for three 4-substituted 2,2'-bipyridine derivatives, 4-[2-(4-methylphenyl)ethynyl]-2,2,-bipyridine, C19H14N2, (I), 4-[2-(pyridin-3-yl)ethynyl]-2,2'-bipyridine, C17H11N3, (II), and 4-(indol-4-yl)-2,2'-bipyridine, C18H13N3, (III), via Sonogashira and Suzuki-Miyaura cross-coupling reactions, respectively, are described. As indicated by X-ray analysis, the 2,2'-bipyridine core, the ethylene linkage and the substituents of (I) and (II) are almost planar [dihedral angles between the two ring systems: 8.98 (5) and 9.90 (6)° for the two molecules of (I) in the asymmetric unit and 2.66 (14)° for (II)], allowing π-conjugation. On the contrary, in (III), the indole substituent ring is rotated significantly out of the bipyridine plane [dihedral angle = 55.82 (3)°], due to steric hindrance. The crystal packings of (I) and (II) are dominated by π-π interactions, resulting in layers of molecules parallel to (302) in (I) and columns of molecules along the a axis in (II). The packing of (III) exhibits zigzag chains of molecules along the c axis interacting through N--H...N hydrogen bonds and π-π interactions. The contributions of unknown disordered solvent molecules to the diffraction intensities in (II) were removed with the SQUEEZE [Spek (2015). Acta Cryst. C71, 9-18] algorithm of PLATON. The given chemical formula and other crystal data do not take into account these solvent molecules. [ABSTRACT FROM AUTHOR]

In the title complexes, trans-(2-aminopyridine-κN)dichlorido{4-ethoxycarbonyl-methoxy-3-methoxy-1-[(2,3-ŋ)-prop-2-en-1-yl]benzene}platinum(II), [PtCl2-(C5H6N2)(C14H18O4)], (I), and (2-aminopyridine-κN)chlorido{5-ethoxycarbonylmethoxy-4-methoxy-1-[(2,3-ŋ)-prop-2-en-1-yl]phenyl-κC¹}platinum(II), [Pt-(C14H17O4)Cl(C5H6N2)], (II), the central PtII metal atom displays a distorted square-planar coordination, with the Ptn atom coordinated by the pyridine N atom, the C=C double bond of the eugenol ligand and two Cl atoms for (I) or one Cl atom and a C atom of the phenyl ring for (II). The allyl fragment in (I) is disordered, with population parameters 0.614 (14) and 0.386 (14) for the two positions of the central C atom. The least-squares planes through the two aromatic ring systems make a dihedral angle of 51.10 (13)° for (I) and 78.5 (2)° for (II). Intramolecular N -- H...O and N--H...π interactions occur in (I). In (I), inversion dimers formed by C--H...Cl interactions are further linked into chains parallel to the b axis by C--H..O hydrogen bonds. Both aromatic rings are involved in π - π interactions, with centroid-to-centroid distances of 3.508 (3) and 3.791 (3) Å. In (II), inversion dimers form chains parallel to the b axis by C--H...O interactions. [ABSTRACT FROM AUTHOR]

The title compound, Ca2+xNd8-x(SiO4)6O2-0.5x (x = 0.49), was synthesized at 1873K and rapidly quenched to room temperature. Its structure has been determined using single-crystal X-ray diffraction and compared with results reported using neutron and X-ray powder diffraction from samples prepared by slow cooling. The single-crystal structure from room temperature data was found to belong to the space group P63/m and has the composition Ca2.49Nd7.51(SiO4)6O1.75 [dicalcium octa­neodymium hexakis(orthosilicate) dioxide], being isotypic with natural apatite and the previously reported Ca2Nd8(SiO4)6O2 and Ca2.2Nd7.8(SiO4)6O1.9. The solubility limit of calcium in the equilibrium state at 1873K was found to occur at a composition of Ca2+xNd8-x(SiO4)6O2-0.5x, where x = 0.49. [ABSTRACT FROM AUTHOR]

An introduction is presented in which the editor discusses various reports within the issue on topics including atomic thermal vibration behavior, hydrogen and halogen bonding, and polymorphism.

The title compound, Ca2+xNd8-x(SiO4)6O2-0.5x (x = 0.49), was synthesized at 1873K and rapidly quenched to room temperature. Its structure has been determined using single-crystal X-ray diffraction and compared with results reported using neutron and X-ray powder diffraction from samples prepared by slow cooling. The single-crystal structure from room temperature data was found to belong to the space group P63/m and has the composition Ca2.49Nd7.51(SiO4)6O1.75 [dicalcium octa­neodymium hexakis(orthosilicate) dioxide], being isotypic with natural apatite and the previously reported Ca2Nd8(SiO4)6O2 and Ca2.2Nd7.8(SiO4)6O1.9. The solubility limit of calcium in the equilibrium state at 1873K was found to occur at a composition of Ca2+xNd8-x(SiO4)6O2-0.5x, where x = 0.49. [ABSTRACT FROM AUTHOR]