ABSTRACT: In the title compound, C(19)H(15)N(3)O(3), the anilino and benzamide rings make dihedral angles of 10.66?(16) and 50.39?(16)°, respectively, with the nitro-substituted benzene ring. The nitro group is slightly twisted by 11.49?(17)° with respect to the attached benzene ring. There is an intra-molecular N-H?O hydrogen bond forming an S(6) ring. In the crystal, weak inter-molecular N-H?O and C-H?O hydrogen bonds link the mol-ecules into a chain parallel to the b axis. Futhermore, weak slipped ?-? inter-actions [centroid-centroid distance = 3.819?(2)?Å, inter-planar distance = 3.567?Å and offset angle [how is the offset angle defined?] = 21°] between the anilino ring and its symmetry-related counterpart may help to stabilize the packing.
Project description:In the mol-ecule of the title compound, C(20)H(16)Cl(2)N(2)O(2), the planar benzimidazole ring system is oriented with respect to the furan and dichloro-benzene rings at dihedral angles of 53.39?(6) and 31.04?(5)°, respectively. In the crystal structure, inter-molecular C-H?Cl hydrogen bonds link the mol-ecules into centrosymmetric R(2) (2)(8) dimers. These dimers are connected via a C-H?? contact between the benzimidazole and the furan rings, and ?-? contacts between the benz-imidazole and dichloro-benzene ring systems [centroid-centroid distances = 3.505?(1), 3.567?(1), 3.505?(1) and 3.567?(1)?Å].
Project description:In the title compound, C15H10F2O2S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015?(1)?Å] and the 3-fluoro-phenyl ring is 26.60?(5)°. In the crystal, mol-ecules are linked by C-H?O and C-H?F hydrogen bonds, and by ?-? inter-actions between the benzo-furan rings of inversion-related mol-ecules [centroid(benzene)-centroid(furan) distance = 3.819?(2)?Å], forming a three-dimensional network.
Project description:In the title compound, C16H9FO4, (I), the benzene ring is oriented at an acute angle of 59.03?(15)° relative to the coumarin plane (r.m.s deviation = 0.009?Å). This conformation of (I) is stabilized by an intra-molecular C-H?O hydrogen bond, which closes a five-membering ring. In the crystal, mol-ecules of (I) form infinite zigzag chains along the b-axis direction, linked by C-H?O hydrogen bonds. Furthermore, the crystal structure is supported by ?-? stacking inter-actions between neighbouring pyrone and benzene or coumarin rings [centroid-centroid distances in the range 3.5758?(18)-3.6115?(16)?Å], as well as C=O?? inter-actions [O?centroid distances in the range 3.266?(3)-3.567?(3)?Å]. The theoretical data for (I) obtained from quantum chemical calculations are in good agreement with the observed structure, although the calculated C-O-C-C torsion angle between the coumarin fragment and the benzene ring (73.7°) is somewhat larger than the experimental value [63.4?(4)°]. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.
Project description:In the title compound, C25H20N2O5S, the phenyl ring makes dihedral angles of 89.88?(8) and 13.98?(8)°, respectively, with the indole ring system and the nitro-benzene ring. The dihedral angle between the indole ring system and the nitro-benzene ring is 88.48?(11)°. The mol-ecular structure is stabilized by a weak intra-molecular C-H?O inter-action. In the crystal, ?-? inter-actions, with centroid-centroid distances of 3.6741?(18) and 3.8873?(17)?Å, link the mol-ecules into layers parallel to the ab plane.
Project description:In the title compound, C(13)H(12)N(4)O(6), the mean plane through the nitro-benzene forms a dihedral angle of 37.38?(15)° with the plane through the imidazole ring. The crystal packing is stabilized by weak inter-molecular C-H?O and C-H?N inter-actions together with ?-? stacking inter-actions between nitro-benzene rings [centroid-centroid distance = 3.788?(3)?Å] and between imidazole rings [centroid-centroid distance = 3.590?(2)?Å].
Project description:In the title compound, C(14)H(17)N(3)O(3)S, the nitro group is twisted slightly by 2.6?(3)° from the benzene ring plane and the thio-ureido group makes a dihedral angle of 52.06?(4)° with the benzene ring. The cyclo-hexyl ring displays a chair conformation. An intra-molecular N-H?O inter-action is present. In the crystal, inter-molecular N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers. ?-? inter-actions between inversion-related benzene rings (centroid-centroid distance = 4.044?Å) and C-H?? inter-actions (H?centroid distance = 3.116?Å) between one methyl-ene cyclo-hexyl H atom and the benzene ring are also present.
Project description:In the title compound, C(17)H(14)BrNO(5), the dihedral angle between the 3-bromo-substituted benzene ring and the 4,5-dimeth-oxy-2-nitro-phenyl ring is 15.2?(1)°. The dihedral angles between the mean plane of the propenone group and the mean planes of the 3-bromo-substituted benzene and 4,5-dimeth-oxy-2-nitro-phenyl rings are 6.9?(6) and 20.5?(5)°, respectively. Weak inter-molecular C-H?O inter-actions contribute to crystal stability and ?-? inter-actions [centroid-centroid distances = 3.7072?(18) and 3.6326?(18)?Å] are also observed.
Project description:In the title mol-ecule, C(24)H(16)N(4)O·H(2)O, the benzene ring of the 1,10-phenanthroline group and that of the 2-phenyl-pyridine group are respectively twisted by 67.9?(1) and 15.3?(3)° from the carbamoyl group defined by the plane of the O=C-N group of atoms. The water mol-ecule is hydrogen bonded to one of the phenanthroline N atoms. In the crystal structure, significant ?-? stacking inter-actions occur, with centroid-to-centroid separations in the range 3.567-3.681?(2)?Å.
Project description:In the title compound, C(14)H(13)Cl(2)NO, the 2,6-dichloro-anilino unit is roughly planar (r.m.s. deviation = 0.0298?Å) and makes a dihedral angle of 67.71?(4)° with the benzene ring containing the ethanol group. The C-C-O fragment is oriented at a dihedral angle of 64.94?(9)° with respect to its parent benzene ring. The molecular conformation is stabilised by a bifurcated N-H?(O,Cl) hydrogen bond. C-H??, O-H?? and ?-? inter-actions [centroid-centroid distance = 3.5706?(11)?Å] stabilize the crystal structure.
Project description:In the anion of the title hydrated salt, C2H10N22+·C21H13N3O8S2-·2H2O, the planes of the phenyl rings and the benzene ring of the 5-nitro-2-oxido-benzene-sulfonate group are inclined to one another by 44.42?(11), 56.87?(11) and 77.70?(12)°. In the crystal, the anions are linked to the cations and the water mol-ecules by N-H?O and O-H?O hydrogen bonds, forming a three-dimensional network. Furthermore, there are face-to-face ?-? stacking inter-actions between the centroids of one phenyl ring and the benzene ring of the 5-nitro-2-oxido-benzene-sulfonate group [centroid-centroid distance = 3.8382?(13)?Å and slippage = 1.841?Å]. A Hirshfeld surface analysis was conducted to verify the contributions of the different inter-molecular inter-actions.