ABSTRACT: 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.
Project description:The title compound, C22H17NO2·C3H7NO, was synthesized by condensation of an aromatic aldehyde with a secondary amine and subsequent reduction. It was crystallized from a di-methyl-formamide solution as a monosolvate, C22H17NO2·C3H7NO. The aromatic mol-ecule is non-planar with a dihedral angle between the mean planes of the aniline moiety and the methyl anthracene moiety of 81.36?(8)°. The torsion angle of the Car-yl-CH2-NH-Car-yl backbone is 175.9?(2)°. The crystal structure exhibits a three-dimensional supra-molecular network, resulting from hydrogen-bonding inter-actions between the carb-oxy-lic OH group and the solvent O atom as well as between the amine functionality and the O atom of the carb-oxy-lic group and additional C-H?? inter-actions. Hirshfeld surface analysis was performed to qu-antify the inter-molecular inter-actions.
Project description:The mol-ecular structure of the title chalcone derivative, C15H10FNO3, is nearly planar and the mol-ecule adopts a trans configuration with respect to the C=C double bond. The nitro group is nearly coplanar with the attached benzene ring, which is nearly parallel to the second benzene ring. In the crystal, mol-ecules are connected by pairs of weak inter-molecular C-H?O hydrogen bonds into inversion dimers. The dimers are further linked by another C-H?O hydrogen bond and a C-H?F hydrogen bond into sheets parallel to (104). ?-? inter-actions occur between the sheets, with a centroid-centroid distance of 3.8860?(11)?Å. Hirshfeld surface analysis was used to investigate and qu-antify the inter-molecular inter-actions.
Project description:In the title compound, C16H13Cl2N3O3S2, the thio-phene ring is disordered in a 0.762?(3):0.238?(3) ratio by an approximate 180° rotation of the ring around the S-C bond linking the ring to the sulfonyl unit. The di-chloro-benzene group is also disordered over two sets of sites with the same occupancy ratio. The mol-ecular conformation is stabilized by intra-molecular C-H?Cl and C-H?N hydrogen bonds, forming rings with graph-set notation S(5). In the crystal, pairs of mol-ecules are linked by N-H?O and C-H?O hydrogen bonds, forming inversion dimers with graph-set notation R22(8) and R12(11), which are connected by C-H?O hydrogen-bonding inter-actions into ribbons parallel to (100). The ribbons are further connected into a three-dimensional network by C-H?? inter-actions and ?-? stacking inter-actions between benzene and thio-phene rings, with centroid-to-centroid distances of 3.865?(2), 3.867?(7) and 3.853?(2)?Å. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.
Project description:The title compound, C16H14BrN3O5, is a novel halogen (Br) substituted hydrazine derivative. The hydrazine derivatives were the group of compounds with the general structure, R1R2C=NNH2 (Uppal et al., 2011 ?), with the central RC=NNH2 moiety bridging two different groups on both sides. An all-trans configuration of the backbone (RC=NNH2) results in an extended mol-ecular conformation. The dihedral angle between the 5-bromo-2-meth-oxy-phenyl ring and the nitrophenyl ring is 4.4?(3)°. Intra-molecular N-H?O inter-actions form S(6) graph-set motifs, while C-H?O and C-H?N inter-actions form S(5) graph-set motifs. Symmetry-related mol-ecules are linked by C-H?O inter-molecular inter-actions forming an R21(10) graph-set motif. There are nearly face-to-face directional specific ?-? stacking inter-actions between the centroids of the nitrophenyl ring and the benzene ring of the 5-bromo-2-meth-oxy group [centroid-centroid distance = 3.6121?(5)?Å and slippage = 1.115?Å], which also contributes to the mol-ecular packing. The Hirshfeld surface analysis was performed in order to visualize, explore and qu-antify the inter-molecular inter-actions in the crystal lattice of the title compound.
Project description:In the title compound, C<sub>16</sub>H<sub>9</sub>ClO<sub>4</sub> the dihedral angle between the coumarin ring system [maximum deviation = 0.023?(1)?Å] and the benzene ring is 73.95?(8)°. In the crystal, ?-? inter-actions link the dimers into a three-dimensional framework. A quantum chemical calculation is in generally good agreement with the observed structure, although the calculated dihedral angle between the ring systems (85.7%) is somewhat larger than the observed value [73.95?(8)°]. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.
Project description:The centrosymmetric binuclear complex cation of the title compound, [Cu2(C12H10N2O6)(C12H8N2)4](NO3)2·C12H12N2O6·8H2O, is composed of a CuII atom with a distorted trigonal-bipyramidal coordination environment defined by four N atoms from two bidentate 1,10-phenanthroline ligands and one oxygen atom from one-half of the monodentate N,N'-(1,4-phenyl-enedicarbon-yl)diglycinate anion. The asymmetric unit is completed by one-half of the N,N'-(1,4-phenyl-enedicarbon-yl)diglycine solvent mol-ecule, which is located on a centre of inversion, by one nitrate counter-anion and four water mol-ecules. In the crystal, the cationic complexes are linked via inter-molecular π-π stacking and through lone-pair⋯π inter-actions involving the N,N'-(1,4-phenyl-enedicarbon-yl)diglycinate anion and the phenanthroline ligands. The N,N'-(1,4-phenyl-enedicarbon-yl)diglycine solvent mol-ecule is involved in classical and non-classical hydrogen-bonding inter-actions, as well as π-π stacking inter-actions. The centroid-to-centroid distances between aromatic entities are in the range 3.5402 (5)-4.3673 (4) Å. The crystal structure is stabilized by further C-H⋯O contacts as well as by O-H⋯O and N-H⋯O hydrogen bonds between water mol-ecules, the nitrate anions, the N,N'-(1,4-phenyl-enedicarbon-yl)diglycinate ligands, N,N'-(1,4-phenyl-enedicarbon-yl)diglycine solvent mol-ecules and phenanthroline ligands, giving rise to a supra-molecular framework. A Hirshfeld surface analysis was carried out to qu-antify these inter-actions.
Project description:In the title compound, C21H12N4O·H2O, the five-membered ring is essentially planar with a maximum deviation of 0.004?(2)?Å. An N-H?O hydrogen bond connects the organic and water mol-ecules. In the crystal, O-H?N hydrogen bonds link mol-ecules into a two-dimensional network parallel to (100). Hirshfeld surface analyses and two-dimensional fingerprint plots were used to qu-antify the inter-molecular inter-actions present in the crystal, indicating that the most important contributions for the crystal packing are from H?H (28.7%), C?H/H?C (27.1%), N?H/H?N (26.4%), C?N/N?C (6.1%), O?H/H?O (3.7%) and C?C (6.0%) inter-actions.
Project description:In the title compound, C(17)H(21)N(3)O(4)S(2), an intra-molecular N-H?O hydrogen bond involving the proximate amine and nitro groups is observed. In the crystal, inter-molecular N-H?O hydrogen bonds involving the amine and SO(2) groups occur. One of the notro O atoms is disordered over two conformations with occupancies of 0.578?(12) and 0.422?(12).
Project description:The title chalcones, C<sub>31</sub>H<sub>23</sub>NO and C<sub>35</sub>H<sub>23</sub>NO, were synthesized <i>via</i> Claisen-Schmidt condensation reactions. Both structures were solved and refined using single-crystal X-ray diffraction data and optimized at the ground state using the density functional theory (DFT) method with the B3LYP/6-311++G(d,p) level. In the crystals, ?-? inter-ations and weak C-H?O and C-H?? inter-actions are observed. The effect of these inter-molecular inter-actions in the solid state can be seen by the difference between the experimental and theoretical optimized geometrical parameters. The structures have also been characterized by UV-Vis spectroscopy. The smallest energy gaps of 2.86 and 2.96?eV enhance the nonlinear responses of such mol-ecular systems. Hirshfeld surface analyses and 2D (two-dimensional) fingerprint plots were used to qu-antify the inter-molecular inter-actions present in the crystal, indicating that these are the most important contribution to the crystal packing.
Project description:In the title compound, C20H18O4, the benzoate ring is oriented at an acute angle of 33.10?(12)° with respect to the planar (r.m.s deviation = 0.016?Å) coumarin ring system. An intra-molecular C-H?O hydrogen bond closes an S(6) ring motif. In the crystal, C-H?O contacts generate infinite C(6) chains along the b-axis direction. Also present are ?-? stacking inter-actions between neighbouring pyrone and benzene rings [centroid-centroid distance = 3.7034?(18)?Å] and C=O?? inter-actions [O?centroid = 3.760?(3)?Å]. The data obtained from quantum chemical calculations performed on the title compound are in good agreement with the observed structure, although the calculated C-O-C-C torsion angle between the coumarin ring system and the benzoate ring (129.1°) is somewhat lower than the observed value [141.3?(3)°]. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.