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Crystal structure and Hirshfeld surface analysis of (E)-1-(3,5-di-chloro-2-hy-droxy-phen-yl)-3-(5-methyl-furan-2-yl)prop-2-en-1-one.

ABSTRACT: The title chalcone derivative, C₁₄H₁₀Cl₂O₃, is almost planar, with a dihedral angle of 7.0?(2) ° between the 3,5-di-chloro-2-hy-droxy-phenyl and 5-methyl-furan rings. There is an intra-molecular O-H?O hydrogen bond present forming an S(6) ring motif. In the crystal, mol-ecules are linked by bifurcated C-H/H?O hydrogen bonds, enclosing an R ₁ ²(6) ring motif, forming a 2₁ helix propagating along the b-axis direction. The inter-molecular inter-actions were qu-anti-fied using Hirshfeld surface analysis.

SUBMITTER: Sreenatha NR

PROVIDER: S-EPMC6176444 | BioStudies | 2018-01-01

REPOSITORIES: biostudies

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Structure cristalline et analyses thermique et de surface Hirshfeld du diperchlorate de 4-aza-niumyl-2,2,6,6-tetramethylpiperidin-1-ium.

Project description:The synthesis of 4-aza-niumyl-2,2,6,6-tetra-methyl-piperidin-1-ium diperchlorate, C9H22N22+·2ClO4-, was carried out from an aqueous reaction of perchloric acid with 4-amino-2,2,6,6-tetra-methyl-piperidine. This compound was characterized by TGA-DSC analysis and single-crystal X-ray diffraction. The piperidine ring of the dication adopts a chair conformation and the orientation of the C-NH3 bond is equatorial. One of the two crystallographically independent perchlorate anions exhibits disorder [occupancies 0.625?(7) and 0.375?(7)]. The crystal packing is constituted by a succession of mixed layers parallel to the (-102) plane, made up of C9H22N22+ dications and ClO4- anions. These ions are linked by normal and bifurcated N-H?O hydrogen bonds with R44(12) graph-set motifs, generating a two-dimensional network. The inter-molecular inter-actions in the crystal structure were qu-anti-fied and analysed using Hirshfeld surface analysis.

2017-01-01 | S-EPMC5730294 | BioStudies

Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro-6-fluoro-phen-yl)-1-(3-fluoro-4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title chalcone derivative, C16H11ClF2O2, the enone group adopts an E conformation. The dihedral angle between the benzene rings is 0.47?(9)° and an intra-molecular C-H?F hydrogen bond closes an S(6) ring. In the crystal, mol-ecules are linked into a three-dimensional network by C-H?O hydrogen bonds and aromatic ?-? stacking inter-actions are also observed [centroid-centroid separation = 3.5629?(18)?Å]. The inter-molecular inter-actions in the crystal structure were qu-anti-fied and analysed using Hirshfeld surface analysis.

1000-01-01 | S-EPMC4908511 | BioStudies

Crystal structure and Hirshfeld surface analysis of (E)-4-chloro-N-{2-[2-(4-nitro-benzyl-idene)hydrazin-1-yl]-2-oxoeth-yl}benzene-sulfonamide N,N-di-methyl-formamide monosolvate.

Project description:The asymmetric unit of the title compound, C15H13ClN4O5S·C3H7NO, contains one mol-ecule each of the Schiff base and the solvent di-methyl-formamide. The hydrazone group adopts an E configuration about the C=N bond. The dihedral angle between the two aromatic rings is 86.58?(2)°. In the crystal, pairs of N-H?O hydrogen bonds between centrosymmetrically related mol-ecules generates rings with an R22(10) graph-set motif. The dimers are further linked via N-H?O and C-H?O hydrogen bonds, leading to the formation of R33(11) ring motifs. C-H?? inter-actions are also observed. The inter-molecular inter-actions in the crystal structure were qu-anti-fied and analysed using Hirshfeld surface analysis, which indicates that the most significant contacts in packing are O?H/H?O (31.3%), followed by H?H (25.4%) and C?H/H?C (13.0%).

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2018-01-01 | S-EPMC6218902 | BioStudies

Crystal structure and DFT study of (E)-2,6-di-tert-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-yl-idene)meth-yl}phenol.

Project description:The title compound, C20H27N3O, was synthesized by condensation reaction of 3,5-di-tert-butyl-4-hy-droxy-benzaldehyde and 2-hydrazinyl-pyridine, and crystallizes in the centrosymmetric monoclinic space group C2/c. The conformation about the C=N bond is E. The dihedral angle between the rings is 18.1?(3)°. An inter-molecular N-H?N hydrogen bond generates an R22(8) ring motif. In the crystal, N-H?N hydrogen bonds connect pairs of mol-ecules, forming dimers. Density functional theory (DFT) optimized structures at the B3LYP/6-311?G(d,p) level are compared with the experimentally determined mol-ecular structure in the solid state.

2017-01-01 | S-EPMC5730293 | BioStudies

Synthesis, X-ray crystal structure, Hirshfeld surface analysis and DFT studies of (E)-N'-(2-bromo-benzyl-idene)-4-methylbenzohydrazide.

Project description:The title mol-ecule, C15H13BrN2O, displays a trans configuration with respect to the C=N double bond. The dihedral angle between the bromo- and methyl-substituted benzene rings is 16.1 (3)°. In the crystal, mol-ecules are connected by N-H⋯O and weak C-H⋯O hydrogen bonds, forming R 2 1(6) ring motifs and generating chains along the a-axis direction. The optimized structure generated theoretically via density functional theory (DFT) using standard B3LYP functional and 6-311 G(d,p) basis-set calculations renders good support to the experimental data. The HOMO-LUMO behaviour was elucidated to determine the energy gap. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis.

2019-01-01 | S-EPMC6362670 | BioStudies

Synthesis, mol-ecular structure and Hirshfeld surface analysis of (4-meth-oxy-phen-yl)[2-(methyl-sulfan-yl)thio-phen-3-yl]methanone.

Project description:The title compound, C13H12O2S2, crystallizes in the triclinic space group P . The mol-ecular structure is substanti-ally twisted, with a dihedral angle of 43.70?(2)° between the 2-(methyl-sulfan-yl)thio-phene and 4-meth-oxy-phenyl rings. In the crystal, mol-ecules are linked through C-H?O inter-actions and form a bifurcated layer stacking along the b-axis direction and enclosing R 2 2(10) ring motifs. The phenyl rings are involved in ?-? inter-actions with a centroid-centroid separation of 3.760?(2)?Å. The Hirshfeld surfaces were studied and the contributions of the various inter-molecular inter-actions were qu-anti-fied.

2018-01-01 | S-EPMC6281100 | BioStudies

Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclo-hexa-nebis(methyl-ammonium): [3-(aza-niumylmeth-yl)cyclo-hex-yl]methanaminium dinitrate.

Project description:The title salt, C8H20N22+·2NO3-, was obtained by a reaction between 1,3-cyclohexa-nebis(methyl-amine) and nitric acid. The cyclo-hexane ring of the organic cation is in a chair conformation with the methyl-ammonium substituents in the equatorial positions and the two terminal ammonium groups in a trans conformation. In the crystal, mixed cation-anion layers lying parallel to the (010) plane are formed through N-H?O hydrogen-bonding inter-actions; these layers are formed by infinite undulating chains running parallel to the [001] direction. The overall inter-molecular inter-actions involved in the structure were qu-anti-fied and fully described by Hirshfeld surface analysis. In addition, energy-framework calculations were used to analyse and visualize the three-dimensional topology of the crystal packing. The electrostatic energy framework is dominant over the dispersion energy framework.

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(Z)-3-({[3-Meth-oxy-5-(tri-fluoro-meth-yl)phen-yl]imino}meth-yl)benzene-1,2-diol.

Project description:The title compound, C15H12F3NO3, crystallizes with one mol-ecule in the asymmetric unit. The mean planes of the two phenyl rings of the Schiff base moiety, bearing the OH groups and the imine group, respectively, are inclined to each other by 4.91 (1)°. In the crystal, mol-ecules are linked via pairs of bifurcated O-H⋯O hydrogen bonds between the phenol OH groups, forming inversion dimers with an R 1 2(5) ring motif. The structure exhibits also intra-molecular O-H⋯N and C-H⋯F hydrogen-bonding inter-actions. Hirshfeld surfaces analysis and two-dimensional fingerprint plots were applied to qu-antify the inter-molecular inter-actions. The three F atoms of the tri-fluoro-methyl group are disordered over two sets of sites, with occupancy factors of 0.578 (8) and 0.422 (8). The crystal studied was refined as an inversion twin.

2019-01-01 | S-EPMC6509687 | BioStudies

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