Search

The X-ray crystal structure of 3-(2-(4-morpholinophenyl)-2-oxoethyl)-5,5-diphenylimidazolidine-2,4-dione (2) [C27H25N3O4: MF = 455.50, monoclinic,P21/c,a =6.2038 (2) Å,b= 20.8905 (6) Å,c= 18.3361 (6) Å,b= 97.594 (2)ο,V= 2355.53 Å3,Z= 4,Dcalc= 1.284 Mg m−3, λ = 1.54178 Å] was determined. The crystal packing confirmed the occurrence of two conformers of opposite conformation. Conformational aspects of compound2have pointed out two factors that determine the conformation of the system under investigation: first, the intermolecular hydrogen bonding of the crystal packing, which stabilizes and favors the occurrence of two independent molecules, and the second factor is the steric hindrance among substituents. [ABSTRACT FROM PUBLISHER]

A series of heterocyclic chalcone (3a–e,5,7) were synthesized and characterized by Infrared,1H and13C nuclear magnetic resonance, and mass spectra. Crystal structure of 1-(4-iodophenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one was determined using single crystal X-ray diffraction. All the synthesized compounds were evaluated for their cytotoxic activities on MDA MB 231 and CHO cell by using MTT assay. Compound3cshowed good cytotoxic effect on MDA MB 231 with IC50values of 9.8 µg/mL. [ABSTRACT FROM PUBLISHER]

Crystals of 7,11- bis(2,4-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane -1,3,5,9-tetraone were grown in polar solvents and subjected to single crystal X-ray diffraction. The molecular crystal is Triclinic, P-1, a= 8.3734 (19) Å, b= 12.382 (3) Å, c= 12.871 (3) Å, α= 66.639 (7) , β= 85.148 (7) , γ= 70.690 (6) , V= 1154.5 (5)Å , Z= 2, D = 1.519 g cm . The optimized molecular structure of the studied compound using B3LYP/6-311G(d,p) method showed good agreement with the X-ray structure. The electronic and spectroscopic properties of the title compound were predicted. The NBO calculations were used to calculate the natural atomic charges at the different atomic sites as well as the intramolecular charge transfer (ICT) interactions among the most significant natural orbitals. The high LP(N) → BD*(2)C-O ICT interaction energies indicate strong electron delocalization from the lone pair of the N-atoms of the pyrimidinetrione ring to the adjacent carbonyl groups. In contrast, the small LP(O) →BD*(1)C-H stabilization energies (E ) indicated weak C-H-O interactions. Experimentally, the studied compound showed the most intense electronic transition band at 232 nm which is calculated using TD-DFT method as a shoulder at 231.3 nm (f =0.0832) and it belongs to H-3/H-1 → L+1 and H-2 → L+2 excitations. The GIAO calculated H and C NMR chemical shifts showed good correlations with the experimental data. [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]

Five 2-aminochalcone derivatives [R = H(1), R = OCH2CH3(2), R = 2,4,5-OCH3(3), R = 3,4,5-OCH3(4), and R = thiophene(5)] were synthesized and characterized by1H NMR, FT-IR, and UV-Vis spectroscopy. Crystal structure of2was also determined by single crystal X-ray diffraction. Compound2crystallizes in a monoclinic P21/n space group with the unit cell parameters a = 32.804(7) Å, b = 4.9972(11) Å, c = 21.7173(3) Å, β = 128.440(4)°, V = 2788.4(10) Å3, and Z = 8. There are two molecules in an asymmetric unit of2, the molecular structure of2is twisted with the dihedral angle between the two phenyl rings being 13.6(3)° in one molecule and 7.1(3)° in the other. In the crystal packing, the molecules of2are linked into chains along the b-axis by C‒H⋅⋅⋅O interactions. Antioxidant and antibacterial activities of1–5were also carried out. [ABSTRACT FROM PUBLISHER]

A series of complexes of the type LAuCl where L = tris(p-tolylarsane), tris(m-tolylarsane), bis(diphenylarsano)ethane, and tris(naphthyl)arsane have been synthesized. All of the new complexes, 1-4, have been fully characterized by means of 1H NMR and 13C NMR spectroscopy and single crystal X-ray crystallography. The structures of complexes 1-4 have been determined from X-ray diffraction data. The linear molecules have an average bond distance between gold-arsenic and gold-chlorine of 2.3390Å and 2.2846Å, respectively. Aurophilic interaction was prominent in complex 1 and 3, whereas complex 2 and 4 do not show any such interaction. The intermolecular gold interaction bond length was affected by the electronegativity of the molecule. The computed values calculated at DFT level using B3LYP function are in good agreement with the experimental results. [ABSTRACT FROM AUTHOR]

The title xanthone known as Formoxanthone C (1) was isolated from the green fruits ofCratoxylum formosumssp.pruniflorum. Compound1crystallized out inP21/c space group, indicating that1exists both enantiomers. The unit cell parameters area= 13.8038(2),b= 14.6712(2),c= 9.4686(1) Å,β= 95.358(1)°,V= 1909.19(4) Å3, andZ= 4. Theα,α,β-trimethyldihydrofuran ring was in an envelope conformation and disordered over two sites with 0.628(1) and 0.372(1) occupancies for the major and minor components, respectively, which corresponded to the less furan ring strain and the steric hindrance between the two methyl substituents (at positions 1′ and 2′) on the furan ring of the major component than that of the minor component. The crystal structure is stabilized by intermolecular O−H···O hydrogen bonds and weak C−H···O interactions. [ABSTRACT FROM AUTHOR]

Three derivatives of the novel (E)-2-cyano-N-(4-ethoxyphenyl)-3-methylthio-3-(substituted-amino)acrylamides3–5were selectively synthesized by the one-pot reaction of 2-cyano-N-(4-ethoxyphenyl)acetamide (2) with substituted isothiocyanates and methyl iodide in DMF containing potassium hydroxide as a basic catalyst. The stereochemistry and the structures of the synthesized compounds were confirmed by single crystal X-ray diffraction, IR,1H-NMR,13C-NMR, mass spectroscopy, and elemental analyses. [ABSTRACT FROM AUTHOR]

C25H18ClFN4O3 · C2H6OS, monoclinic, P21 (No. 4), a = 6.0486(2) Å, b = 17.4704(7) Å, c = 11.9215(4) Å, β = 96.327(1)°, V = 1252.09(8) Å3, Z = 2, Rgt (F) = 0.0476, wRref (F2 ) = 0.1004, T = 100 K. [ABSTRACT FROM AUTHOR]

Clusters Ru3(CO)10(dppm) and Ru3(CO)10(dpam) on reaction with AsPh3 and PPh3 in refluxing n-hexane afford trisubstituted clusters Ru3(CO)9(dppm)AsPh3 and Ru3(CO)9(dpam)PPh3, respectively. These two trisubstituted clusters are characterized by spectroscopic and single-crystal X-ray diffraction. Ru3(CO)9(dppm)AsPh3 and Ru3(CO)9(dpam)PPh3 show a triangle of ruthenium atoms, in which the bidentate and monodentate group 15 ligands occupy equatorial position and all the carbonyl units are terminally bonded. The Ru-Ru distances in Ru3(CO)9(dppm)AsPh3 are 2.8461(7) Å, 2.8495(7) Å, and 2.8930(6) Å, with the longest distance cis to the monodentate AsPh3 ligand. For Ru3(CO)9(dpam)PPh3, the Ru-Ru distances are 2.8652(2) Å, 2.8809(2) Å, and 2.8560(2) Å with the longest distance also cis to the monodenatate PPh3 ligand. [ABSTRACT FROM AUTHOR]

Phenacyl benzoates possess commercial importance due to their various applications in the fields of synthetic and photochemistry, such as photosensitive blocking groups owing to their ease of cleavage under mild conditions. In the present study, a series of ten new 2-(4-bromophenyl)-2-oxoethyl benzoates 2( a-j), with the general formula Br(C6H4)COCH2OCO(C6H5- n X n), X = Cl, NO2 or NH2, and n = 1 or 2, have been synthesized by reacting 4-bromophenacyl bromide with various substituted benzoic acids using potassium carbonate in DMF medium at room temperature. These reactions proceeded with ease under mild conditions producing high purity products in good yield. Each product was characterized by mass spectra, elemental analysis and melting points, its 3D structure was confirmed by single-crystal X-ray diffraction studies. The X-ray 3D structures showed the flexibility of the C(=O)-O-C-C(=O) connecting bridge in which 7 out of 10 compounds tend to form a torsion angle in the range of 70 to 91°, whereas the rest are slightly twisted with a torsion angles of -160, 163, 176 and 178°. Their molecular conformations are in good agreement with another 22 related structures. These synthesized compounds were screened for their abilities for DPPH radical scavenging and ferric reducing anti-oxidant power. The results indicate that these compounds displayed mild anti-oxidant ability when compared to the standard anti-oxidant BHT. [ABSTRACT FROM AUTHOR]

Two-dimensional lead(II)-azido and -thiocyanato coordination polymers with picolinate N-oxide (PNO), [Pb(PNO)(NCS)]n (1) and [Pb(PNO)(N3)]n (2) were synthesized and characterized by ele-mental and thermal analyses, IR and ¹H NMR spectroscopy, and X-ray crystallography. Compound 1 crystallized in the chiral space group P212121 whereas 2 adopts the centrosymmetric P21/c space group. Multiple weak C-H...O and C-H...N interactions assemble the polymeric layers into 3-D supramolecular networks. [ABSTRACT FROM AUTHOR]

A series of Zn(II) ferrocenylthiosemicarbazones complexes derived from thiosemicarbazide and 4-methyl-, 4-ethyl-, and 4-phenyl-3-thiosemicarbazide were evaluated for their DNA binding propensity and chemical nuclease activity. The equilibrium binding constants,Kb, of the complexes for binding with calf thymus DNA (CT DNA) were in the range of 0.68 × 103to 2.8 × 104M−1. The complexes do not intercalate into the nucleobases of CT DNA, as evident from viscosity measurements. They exhibit efficient nuclease activity in the absence of an activating agent and cleave supercoiled DNA into nicked and linear circular forms of DNA at very low concentrations. [ABSTRACT FROM PUBLISHER]

Four pyrazole compounds, 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1Hpyrazole- 1-carbaldehyde (1), 5-(4-bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole- 1-carbaldehyde (2), 1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1- yl]ethanone (3) and 1-[3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]propan- 1-one (4), have been prepared by condensing chalcones with hydrazine hydrate in the presence of aliphatic acids, namely formic acid, acetic acid and propionic acid. The structures were characterized by X-ray single crystal structure determination. The dihedral angles formed between the pyrazole and the fluoro-substituted rings are 4.64(7)° in 1, 5.3(4)° in 2 and 4.89(6)° in 3. In 4, the corresponding angles for molecules A and molecules B are 10.53(10)° and 9.78(10)°, respectively. [ABSTRACT FROM AUTHOR]

Synthesis, spectroscopic characterization and X-ray crystal structure of a new (2E)-2-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]-N-phenylhydrazinecarboxamide (4) are reported. The stereochemistry of the title compound 4, C19H19N5O, about the imine bond [1.296 (4) Å] was assigned to have (E)-configuration. In the urea moiety, the N-H entities are trans to each other, and one of these forms is an intramolecular N-H ... H hydrogen bond. The compound crystallizes in the monoclinic space group P22/c with a = 5.8093 (2) Å, b = 20.5575 (6) Å, c = 14.0355 (5) Å, α = 90.00°, β = 97.365° (2), γ = 90.00°, V = 1662.36 (10) γ³, and Z = 4. The molecules are packed in crystal structure by weak intermolecular hydrogen interactions. [ABSTRACT FROM AUTHOR]

C16H19N3O, orthorhombic, Pna21 (no. 33), a = 8.0251(7) Å, b = 10.1627(9) Å, c = 17.0686(16) Å, V = 1392.1(2) Å3, Z = 4, Rgt (F) = 0.064, wR( F2) = 0.109, T = 100 K. [ABSTRACT FROM AUTHOR]

C25H32Cl2F3N5O6, orthorhombic, P212121 (no. 19) a = 11.0768(4) Å, b = 15.6620(5) Å, c = 16.6830(5) Å, V = 2894.25(16) Å3, Z = 4, Rgt( F) = 0.0509, wR( F2) = 0.1498, T = 100 K. [ABSTRACT FROM AUTHOR]

Two new zinc(II) and cadmium(II) complexes, [Zn(PDT)2(NCS)2] (1) and [Cd((PDT)2I1.6(H2O)0.4(OH)0.4] · 0.4H2O (2) (“PDT” is the abbreviation of 3-(2-pyridyl)-5, 6-diphenyl-1,2,4-triazine), have been synthesized and characterized by elemental analysis, IR, 1H NMR spectroscopy, and studied by X-ray crystallography. Zinc(II) in 1 is six coordinate ZnN6. 2 is a co-crystal with cadmium(II) being 60% six-coordinated with a CdN4I2 environment and 40% seven-coordinated with a CdN4O2I environment. The supramolecular features in these complexes are guided/controlled by weak directional intermolecular S ··· π, C-H ··· π, C-H ··· I, and π ··· π interactions. [ABSTRACT FROM AUTHOR]

Two new Pb(II) complexes, [Pb(TPT)(NO3)2]n (1) and [Pb(TPT)2(ClO4)(H2O)] · ClO4 · H2O (2) (TPT is the abbreviation of 3,5,6-tris(2-pyridyl)-1,2,4-triazine), have been synthesized and characterized by single-crystal X-ray diffraction. Lead(II) in the compounds of 1 and 2 is nine coordinate (rare mode), PbN3O6 and PbN6O3, respectively. Both have hemidirected coordination geometries. The supramolecular features in these complexes are guided/controlled by hydrogen bonding and weak directional intermolecular C-H ··· O and π ··· π interactions. The thermal stabilities of 1 and 2 were investigated by thermogravimetric measurements. [ABSTRACT FROM AUTHOR]

Four new mixed-ligand complexes of lead(II) hexafluoroacetylacetonate (hfa) were synthesized and characterized by elemental analyses, IR, 1H and 13C NMR spectroscopy. The single-crystal structure of [Pb2(phen)4(hfa)2(μ-NO3)2] (1) shows the complex to be a dimeric unit as a result of nitrate bridging. The coordination number of Pb(II) is eight with four N-donors from a “phen” and four O-donors from the hexafluoroacetylacetonate and nitrate ligands. This dimeric complex is the first fluorine β-diketonate and nitrate mixed-ligand lead(II) complex that has been characterized by X-ray structural analysis. The supramolecular features in this complex are controlled by weak directional intermolecular interactions and aromatic π-π stacking interactions. [ABSTRACT FROM AUTHOR]

Under hydrothermal conditions, Sm2O3 reacted with ciprofloxacin (Cip), oxalic acid (Ox) and KOH to give a 2D coordination polymer with the empirical formula of [Sm(Cip)(Ox)1.5] · H2O (1). Sm(ClO4)3 · 6H2O reacted with 3,5-dinitrobenzoic acid (dnb) and 1,10-phenanthroline(phen) to afford dimeric Sm(III) complex, [Sm2(Dnb)6(phen)2] (2). X-ray diffraction analyses show that 1 crystallizes in the monoclinic system, C2/c space group, a = 28.279(3), b = 10.4514(8), c = 16.398(2) Å, β = 114.053°, V = 4425.8(7) Å3, Z = 8, Dc = 1.896 Mg m-3, in which the network of SmO8 and oxalate units form an extended two-dimensional layered structure through tetradentate oxalates, the chelated ciprofloxacin alternatively pointed up and down from the 2D plane, and a 3D lamellar structure is formed via strong intermolecular hydrogen bonds of N–H · O and O–H · O; 2 crystallizes in the triclinic system, P space group, a = 12.063(3), b = 12.967(3), c = 13.260(3) Å, α = 104.046(4), β = 113.750(4), γ = 100.391(5)°, V = 1749.0(8) Å3, Z = 2, Dc = 1.830 Mg m-3, in which the molecular unit is a dimer with an inversion center and each Sm(III) adopts a nine-coordinate distorted tricapped trigonal-prism geometry defined by an N2O7 donor set from one phen and five 3,5-dinitrobenzoato ligands. [ABSTRACT FROM AUTHOR]

The title compound Cd8(OH)8(SO4)4 (1) obtained under hydrothermal conditions by reacting Cd(OH)2 with 4-aminobenzenesulfonic acid in an aqueous ethanol solution was confirmed by single-crystal X-ray diffraction. Crystal data: P21/c with a = 6.8984(4), b = 7.5640(4), c = 11.3919(5) Å, β = 119.763(2)°, V = 516.01(5) Å3, H8Cd8O24S4, Mr = 1419.50, Z = 1, Dc = 4.568 Mg m−3, μ = 8.595 mm−1, F(000) = 648, R = 0.023, wR = 0.060 for 1208 observed reflections [I > 2σ(I )]. The crystal structure of complex 1 forms a three-dimensional (3-D) framework. [ABSTRACT FROM AUTHOR]

Hydrothermal treatments of ciprofloxacin with Ni(NO 3 ) 2 ·6H 2 O and Mn(ClO 4 ) 2 ·6H 2 O yield two metal complexes: [Ni(H-cip) 2 (H 2 O) 2 ](NO 3 ) 2 ·2H 2 O (1) and [Mn(H-cip) 2 (H 2 O) 2 ] (ClO 4 ) 2 ·2H 2 O (2), confirmed by elemental analysis, IR and single crystal X-ray diffraction analyses. Complexes 1 and 2 were screened for antibacterial activity against Staphylococcus aureas , E . coli , Pseudomonas aeruginos and Candidaalbicans . [ABSTRACT FROM AUTHOR]

A series of new complexes of multi-sulfur 1,2-dithiolene ligands, [Ru(bipy) 3 ][Ni(L) 2 ] 2 (bipy  =  2,2′-bipyridine; L  =  pddt (6,7-dihydro-5H-1,4-dithiepin-2,3-dithiolate), dddt (5,6-dihydro-1,4-dithiin-2,3-dithiolate)), have been synthesized and characterized. One typical complex, [Ru(bipy) 3 ][Ni(pddt) 2 ] 2 ·2H 2 O (1), crystallized in an acentric space group of P 2 1 2 1 2 1 , with the cell dimensions of a   =  8.634(1), b   =  14.560(1), c   =  49.889(5)  Å, α  =  β  =  γ  =  90°, and Z   =  4. It consists of alternating columns of cations and anions along the a direction. The structure was refined by full matrix least squares methods to R 1   =  0.0340, wR 2   =  0.0670. Magnetic studies on [Ph 2 Cr][Ni(dddt) 2 ] are also reported. [ABSTRACT FROM AUTHOR]

C14H14N2O2, P21/ n (no. 14), a = 13.5536(9) Å, b = 5.0730(3) Å, c = 17.6641(12) Å, β = 100.448(2)°, V = 1194.40(13) Å3, Z = 4, Rgt (F) = 0.046, wR(F2 ) = 0.125, T = 100 K. [ABSTRACT FROM AUTHOR]

C12H12ClNO2S3, triclinic, P1̅ (no. 2), a = 4.4065(7) Å, b = 12.326(2) Å, c = 13.399(2) Å, β = 96.032(6)°, V = 718.2(2) Å3, Z = 2, Rgt (F) = 0.0668, wR( F2 ) = 0.164, T = 100 K. [ABSTRACT FROM AUTHOR]

C11H11NO3, monoclinic, P21/ n (no. 14), a = 7.8956(6) Å, b = 5.8304(4) Å, c = 22.0407(16) Å, β = 91.919(3)°, V = 1014.06(13) Å3, Z = 4, R(F) = 0.045, wR(F2 ) = 0.125, T = 100 K. [ABSTRACT FROM AUTHOR]

The article discusses the crystal structure of (2E)-2-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]-N-(4-methylphenyl)hydrazinecarboxamide, C20H21N5O. Topics discussed include the source of material, experimental data, and the exposure of convulsive seizure inhibition by the title compound in subcutaneous pentylenetetrazole (scPTZ) and maximal electroshock (MES) screens. Also provided is a table which shows information on data collection.

The article discusses the crystal structure of ({(E)-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}-oxy)(4-methylphenyl)methanone, C20H19N3O2. Topics discussed include the source of material, experimental data, and the title compound which is an imidazole-containing antifungal agent. Also provided is a table which shows information on data collection.

The article discusses the crystal structure of 1-({4-[(3-nitrobenzyl)oxy]benzyl}amino)-2,3-dihydro-1H-indene-1-carboxamide hydrochloride-2-propanol(1:1), C27H32ClN3O5. Topics discussed include the source of material, experimental data, and the comparison between the compound and subcutaneous pentylenetetrazole assay in terms of anticonvulants' effective dose (ED). Also provided is a table which shows information on data collection.

Copyright of Zeitschrift für Kristallographie / New Crystal Structures is the property of De Gruyter and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

The article discusses the crystal structure of (4-chlorophenyl)({(E)-[3-(1H-imidazol-1-yl)-1- phenylpropylidene]amino}oxy)methanone, whose chemical formulae is C18H16ClN3O2. Topics discussed include its physical properties, chemical formula, chemical structure, and its atomic coordinates and displacement parameters.

ST50, an outer-membrane component of the multi-drug efflux system from Salmonella enterica serovar Typhi, is an obligatory diagnostic antigen for typhoid fever. ST50 is an excellent and unique diagnostic antigen with 95% specificity and 90% sensitivity and is used in the commercial diagnosis test kit (TYPHIDOTTM). The crystal structure of ST50 at a resolution of 2.98 Å reveals a trimer that forms an α-helical tunnel and a β-barrel transmembrane channel traversing the periplasmic space and outer membrane. Structural investigations suggest significant conformational variations in the extracellular loop regions, especially extracellular loop 2. This is the location of the most plausible antibody-binding domain that could be used to target the design of new antigenic epitopes for the development of better diagnostics or drugs for the treatment of typhoid fever. A molecule of the detergent n-octyl-β-D-glucoside is observed in the D-cage, which comprises three sets of Asp361 and Asp371 residues at the periplasmic entrance. These structural insights suggest a possible substrate transport mechanism in which the substrate first binds at the periplasmic entrance of ST50 and subsequently, via iris-like structural movements to open the periplasmic end, penetrates the periplasmic domain for efflux pumping of molecules, including poisonous metabolites or xenobiotics, for excretion outside the pathogen. [ABSTRACT FROM AUTHOR]

Molecular structure and properties of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone were experimentally investigated by X-ray diffraction technique and vibrational spectroscopy. Experimental results on the molecular structure of the reported compound were supported with computational studies using the density functional theory (DFT), with the Becke-3-Lee–Yang–Parr (B3LYP) functional and the 6-311+G(3df,p) basis set. Potential energy distribution (PED) and potential energy surface (PES) analyses were performed to identify characteristic frequencies and reliable conformational analysis correspondingly. The compound crystallizes in monoclinic space group C 2/ c with the CO up–OH down conformation. There is a good agreement between the experimentally determined geometrical parameters and vibrational frequencies of the compound to those predicted theoretically. [ABSTRACT FROM AUTHOR]

Abstract: Reactions of Co(OAc)2 ·4H2O with NaQ (sodium salt of 8-quinolinol) in methanol in absence and presence of NaN3 give the mononuclear complex mer-CoQ3 ·MeOH (1) and a linear trinuclear mixed valence complex [Co3(N3)4Q4(OH2)2]·2H2O (2). Presence of ions prevents the formation of tris chelate leading to an aggregation to 2. Four anions bridges three cobalt ions all in μ-1,1 coordination mode, resulting in a trinuclear structure with a center of inversion. The complex contains a high-spin CoII and two terminal low-spin CoIII. [Copyright &y& Elsevier]

Abstract: A novel N4O coordination mode offers carbohydrazone ligands as a building block for interesting frameworks through self-assembly. Bridging mode of oxygen of bis(2-benzoylpyridine ketone) carbohydrazone (H2L) with metal centers facilitates the formation of the macrocyclic molecular square [Zn(HL)]4(BF4)4 ·10H2O, offers wide range of applications for carbohydrazones. [Copyright &y& Elsevier]

C11H11NO3, monoclinic, P21/ n (no. 14), a = 7.8956(6) Å, b = 5.8304(4) Å, c = 22.0407(16) Å, β = 91.919(3)°, V = 1014.06(13) Å3, Z = 4, R(F) = 0.045, wR(F2 ) = 0.125, T = 100 K. [ABSTRACT FROM AUTHOR]

The 3-(5-Bromo-2-thienyl)-1-(4-fluorophenyl)-3-acetyl-2-pyrazoline (2) (BTFA) was synthesized from condensation of thiophenechalcone (1) and hydrazine hydrate. The compound was characterized by FT-IR, 1 H and 13 C NMR. Crystal structure of this compound was determined using X-ray diffraction technique. The data of the geometry is compared with the optimized structure of the compound obtained using B3LYP functional with 6–311++G (d,p) basis set. The fundamental modes of vibrations are assigned using VEDA software with the PED assignments, and compared with data obtained from theoretical methods. The deviations are widely discussed and analyzed. The intermolecular interaction of the crystal structure was analyzed using Hirshfeld and fingerprint analysis. The chemical shift of the NMR for 13 C and 1 H are observed and computational data are computed using Gauge independent atomic orbital (GIAO) using B3LYP/6-311++G (d,p). The electronic and optical properties like absorption of wavelengths, excitation energy, dipole moment and frontier molecular orbital energies are computed with TD-SCF method using the above theoretical method. The antiviral nature of the molecule is also analyzed and the compound is docked in non-small cell lung cancer and human collapsin response mediator protein-1study exhibits its activity. [ABSTRACT FROM AUTHOR]

A novel (2E)-3-(2,6-dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (DCPDMP) compound has been synthesized and its single crystal has been grown by slow evaporation technique. The structure of the compound has been characterized by FT-IR, FT-Raman and single-crystal X-ray diffraction techniques. The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of the compound have been investigated by means of the density functional theory. The molecule crystallizes in triclinic system, space group P-1 with a = 7.6179 (7), b = 8.5023 (7), c = 12.1967 (10) Å, V = 764.39 (11) Å 3 and two molecules in the unit cell. The crystal structure is primarily stabilized through intramolecular C–H … Cl and C–H … O hydrogen bonds and intermolecular C–H … O and weak C–H … π interactions. These inter- and intramolecular interactions are analyzed. Moreover, the molecular electrostatic potential surface of the molecule has been constructed. Global and local reactivity descriptors and dipole moment (μ), static polarizability (α), first order hyperpolarizability (β) and optical gap (ΔE) have been also calculated to study the nonlinear optical (NLO) property of the title compound. [ABSTRACT FROM AUTHOR]