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2-[(2Z)-Azepan-2-yl-idene]-1-(4-nitro-phen-yl)ethanone.

ABSTRACT: The title compound, C(14)H(16)N(2)O(3), is an NH-vinyl-ogous amide (enaminone) produced by the reaction of 4-nitro-phenacyl bromide with azepane-2-thione. The conformation about the C=C bond [1.3927 (14) Å] is Z, which allows for the formation of an intra-molecular N-H⋯O hydrogen bond that leads to an S(6) loop. Inversion-related mol-ecules associate via N-H⋯O hydrogen bonds to form a 12-membered {⋯OC(3)NH}(2) synthon.

SUBMITTER: Mthembu ST

PROVIDER: S-EPMC3414934 | biostudies-literature |

REPOSITORIES: biostudies-literature

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(2Z)-2-[(2,3-Dimethyl-phen-yl)imino]-1,2-diphenyl-ethanone.

Project description:In the title compound, C(22)H(19)NO, the 2,3-dimethyl-anilinic group is planar with an r.m.s. deviation of 0.0226?Å. The phenyl rings with the carbonyl and imine substituents are also planar with r.m.s. deviations of 0.0019 and 0.0048?Å, respectively. These phenyl rings are oriented at dihedral angles of 74.70?(5) and 79.43?(5)°, respectively, with the 2,3-dimethyl-anilinic group, whereas the dihedral angle between them is 88.28?(4)°. Weak intra-molecular C-H?N hydrogen bonding occurs and completes an S(5) ring motif in the mol-ecule. In the crystal, weak ?-? inter-actions are present between the carbonyl-containing phenyl rings at a centroid-centroid distance of 3.5958?(12)?Å. C-H?? inter-actions between the 2,3-dimethyl-anilinic and the carbonyl-containing phenyl rings are also present, where the C-H group is from the former.

| S-EPMC3007434 | biostudies-literature

(E)-1-(3-Nitro-phen-yl)ethanone (2-methyl-phen-yl)hydrazone.

Project description:In the title Schiff base compound, C(15)H(15)N(3)O(2), the azomethine double bond adopts an E configuration. The dihedral angle between the two aromatic rings is 13.4?(12)°. In the crystal, mol-ecules are arranged in wave-like layers parallel to (100) without any classical hydrogen bonding.

| S-EPMC3201279 | biostudies-literature

2-Bromo-1-(3-nitro-phen-yl)ethanone.

Project description:In the title compound, C(8)H(6)BrNO(3), there are two mol-ecules, A and B, in the asymmetric unit. The nitro and ethanone groups lie close to the plane of the benzene ring and the bromine atom is twisted slightly: the dihedral angles between the mean planes of the nitro and ethanone groups and the benzene ring are 4.6?(4) (A) and 2.8?(3) (B), and 0.8?(8) (A) and 5.5?(8)° (B), respectively. An extensive array of weak C-H?O hydrogen bonds, ?-? ring stacking [centroid-centroid distances = 3.710?(5) and 3.677?(5)?Å] and short non-hydrogen Br?O and O?Br inter-molecular inter-actions [3.16?(6)and 3.06?(8)?Å] contribute to the crystal stability, forming a supermolecular three-dimensional network structure along 110. These inter-actions give rise to a variety of cyclic graph-set motifs and form inter-connected sheets in the three-dimensional structure.

| S-EPMC3050415 | biostudies-literature

2-Azido-1-(4-nitro-phen-yl)ethanone.

Project description:In the title compound, C(8)H(6)N(4)O(3), the ketone [C-C(=O)-C] and nitro groups are tilted with respect to the benzene ring by 18.92?(6) and 24.11?(15)°, respectively. In the crystal, mol-ecules are linked into inter-woven chains running parallel to the [100] direction by C-H?N hydrogen bonds and weak ?-? stacking inter-actions, with centroid-centroid separations of 3.897?(3)?Å.

| S-EPMC3379503 | biostudies-literature

Methyl (2Z)-3-[(4-nitro-phen-yl)carbamo-yl]prop-2-enoate.

Project description:In the title compound, C(11)H(10)N(2)O(5), the amide group is nearly coplanar and the ester group approximately perpendicular to the vinyl C-HC=CH-C group [dihedral angles of 5.0?(2) and 88.89?(5)°, respectively]. This results in a short intra-molecular O =C?O=C contact of 2.7201?(17)?Å between the amide O atom and the ester carbonyl C atom. The prop-2-enamide fragment and the nitro group make dihedral angles of 20.42?(6) and 13.54?(17)°, respectively, with the benzene ring. An intra-molecular C-H?O inter-action between the benzene ring and the amide group generates an S(6) ring motif. Inter-molecular C-H?O and N-H?O hydrogen bonds complete R(2) (2)(11) ring motifs and join mol-ecules into [100] chains.

| S-EPMC3050372 | biostudies-literature

(E)-1-(4-Nitro-phen-yl)-2-(4-{[(E)-2-(4-nitro-phen-yl)hydrazinyl-idene]meth-yl}benzyl-idene)hydrazine dihydrate.

Project description:The 30 non-H atoms in title dihydrazine compound, C(20)H(16)N(6)O(4)·2H(2)O, are close to coplanar, the r.m.s. deviation for these atoms being 0.096?Å. The conformation about each of the C=N bonds is E, and the mol-ecule has non-crystallographic 2/m symmetry. The presence of O-H?O and N-H?O hydrogen bonding leads to a three-dimensional network in the crystal structure. A highly disordered solvent mol-ecule is present within a mol-ecular cavity defined by the organic and water mol-ecules. Its contribution to the electron density was removed from the observed data in the final cycles of refinement and the formula, molecular weight and density are given without taking into account the contribution of the solvent molecule.

| S-EPMC2980149 | biostudies-literature

1-(4-Chloro-phen-yl)-2-(1,3-diazepan-2-yl-idene)ethanone.

Project description:In the title compound, C13H15ClN2O, there are two crystallographically independent but conformationally similar (E)-mol-ecules in the asymmetric unit [dihedral angles between the phenyl ring and a common planar fragment of the 1,3-diazepane moiety = 47.34?(16) and 48.00?(16)°]. The seven-membered ring system adopts a chair conformation in both molecules. In the crystal, N-H?O hydrogen bonds lead to chains extending along the b-axis direction.

| S-EPMC3685108 | biostudies-literature

Methyl (2Z)-((2Z)-2-{(2E)-[1-(4-methyl-phen-yl)ethyl-idene]hydrazinyl-idene}-4-oxo-3-phenyl-1,3-thia-zolidin-5-yl-idene)ethano-ate.

Project description:The asymmetric unit of the title compound, C21H19N3O3S, contains two independent mol-ecules. In one mol-ecule, the 1,3-thia-zolidine ring forms dihedral angles of 86.19?(8) and 8.37?(8)° with the phenyl and benzene rings, respectively. The corresponding dihedral angles in the other mol-ecule are 69.60?(7) and 14.08?(7)°. The dihedral angle between the phenyl and benzene rings is 84.70?(8)° in one mol-ecule and 69.62?(8)° in the other. In the crystal, mol-ecules pack in layers approximately parallel to (10-2). There are weak C-H?O hydrogen bonds within these layers. Further weak C-H?O hydrogen bonding occurs between the layers to form a three-dimensional network. A weak C-H?? inter-action is also observed.

| S-EPMC3884445 | biostudies-literature

1-[3-(2-Nitro-phen-yl)-5-phenyl-2-pyrazolin-1-yl]ethanone.

Project description:The title compound, C(17)H(15)N(3)O(3), was prepared from 1-(2-nitro-phen-yl)-3-phenyl-prop-2-en-1-one and hydrazine. The dihedral angle between the benzene and phenyl rings is 74.55?(2)°. The pyrazoline ring is in a slight envelope conformation with the C atom bonded to the phenyl ring forming the flap. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds connect mol-ecules into chains along [100].

| S-EPMC3006741 | biostudies-literature

catena-Poly[[chlorido[1-(3-nitro-phen-yl)-2-(triphenyl-phospho-ranyl-idene)ethanone-?C(2)]mercury(II)]-?-chlorido].

Project description:In the title organometallic polymer, [HgCl(2)(C(26)H(20)NO(3)P)](n), the monodentate 1-(3-nitro-phen-yl)-2-(triphenyl-phospho-ran-yl--idene)ethanone ligand is coordinated to the Hg(II) atom through the methine C atom. The Hg(II) atom is four-coordinated in a distorted tetra-hedral geometry by one terminal Cl atom, two bridging Cl atoms, and one C atom from the ylidic ligand, resulting in a polymeric chain parallel to [010]. The terminal Cl atom is more strongly bound to the Hg(II) ion [2.3916?(9)?Å] than the bridging Cl atoms. The bridge is asymmetric, as indicated by the two different Hg-Cl(bridging) bond lengths [2.5840?(8) and 2.7876?(8)?Å]. Intra-molecular C-H?O and weak C-H?Cl contacts stabilize the polymeric chain. In the crystal, adjacent chains inter-act via C-H?O hydrogen bonds.

| S-EPMC3515143 | biostudies-literature

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