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Ethyl 2-(7-oxo-3,5-diphenyl-1,4-diaze-pan-2-yl)acetate.

ABSTRACT: In the title compound, C(21)H(24)N(2)O(3), the diazepane ring adopts a chair conformation. The central diazepane ring forms dihedral angles 67.80 (7) and 72.29 (5)° with the two benzene rings. The eth-oxy-carbonyl group is disordered over two conformations with site-occupancy factors of 0.643 (5) and 0.357 (5). In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R(2) (2)(8) loops.

SUBMITTER: Jagadeesan G

PROVIDER: S-EPMC3343996 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxyl-ate.

Project description:The title compound, C(20)H(22)N(2)O(3), crystallizes with two independent mol-ecules in the asymmetric unit. In both mol-ecules, the diazepane rings adopt chair conformations. The mean planes of the diazepane rings in the two molecules form dihedral angles of 71.6?(4)/40.3?(5) and 75.9?(5)/58.6?(7)° with the neighbouring benzene rings. The carbonyl-group O atoms deviate significantly from the diazepane rings, by 0.685?(14) and 0.498?(13)?Å. The eth-oxy-carbonyl groups show conformational difference between two mol-ecules, as reflected in the orientation of the carbonyl O atoms and the C-C-O-C torsion angle of -179.0?(2)° in one mol-ecule and 73.2?(2)° in the other. In one molecule there is a short N-H?O contact that generates an S(5) ring motif. In the crystal, N-H?O inter-actions generate R(2) (2)(8) graph-set motifs and C-H?O inter-actions generate R(2) (2)(10) and R(2) (2)(14) graph-set motifs. C-H?? inter-actions also occur.

| S-EPMC3344629 | biostudies-literature

Ethyl 4-[2-(3,5-dimethyl-4-oxo-2,6-diphenyl-piperidin-1-yl)-2-oxoeth-yl]piperazine-1-carboxyl-ate.

Project description:In the title compound, C(28)H(35)N(3)O(4), the piperidine ring adopts a boat conformation while the piperazine ring adopts a chair conformation with an equatorial orientation of the phenyl groups. The dihedral angle between the mean planes of the benzene rings is 74.14?(8)°. The mol-ecular conformation is stabilized by a weak intra-molecular C-H?N inter-action and the crystal packing is stabilized by weak inter-molecular C-H?O inter-actions.

| S-EPMC3052019 | biostudies-literature

2,6-Diphenyl-4-(2-thien-yl)-1,4-dihydro-pyridine-3,5-dicarbonitrile.

Project description:The asymmetric unit of the title compound, C(23)H(15)N(3)S, contains two crystallographically independent mol-ecules. The pyridine rings adopt envelope conformations. The thio-phene rings are oriented at dihedral angles of 77.97?(4)/53.53?(4) and 78.44?(4)/57.11?(4)° with respect to the phenyl rings, while the dihedral angles between the phenyl rings are 48.51?(4) and 44.49?(4)°. In the crystal structure, inter-molecular N-H?N hydrogen bonds link the mol-ecules into chains along the c axis. The S, C and H atoms of one of the thio-phene rings are disordered over two orientations, with occupancy ratios of 0.314?(15):0.686?(15).

| S-EPMC2970109 | biostudies-literature

Ethyl 2-[(2-oxo-2H-chromen-7-yl)-oxy]acetate.

Project description:In the title compound, C13H12O5, the mean plane of the 2H-chromene ring system (r.m.s deviation = 0.026?Å) forms a dihedral angle of 81.71?(6)° with the mean plane of ethyl 2-hy-droxy-acetate moiety (r.m.s deviation = 0.034?Å). In the crystal, C-H?O hydrogen bonds result in the formation of zigzag layers parallel to the bc plane.

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Ethyl 2-[2-(4-oxo-4H-chromen-2-yl)phenoxy]acetate.

Project description:In the title flavonoid derivative, C19H16O5, the chromene portion is planar (r.m.s. deviation = 0.022 Å) with the substituents lying closely to the same plane. The dihedral angle between its mean plane and that of the benzene ring is 4.9 (1)°. This planarity is due, in part, to the presence of a strong intramolecular C-H⋯O hydrogen bond and to two weak C-H⋯O contacts. In the crystal, neighboring molecules are linked by a C-H⋯O hydrogen bond and a C-H⋯π interaction, forming chains along the a-axis direction.

| S-EPMC6457468 | biostudies-literature

Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothia-zin-4-yl)acetate.

Project description:In the crystal structure of the title compound, C(11)H(11)NO(3)S, the mol-ecules are linked by inter-molecular C-H⋯O hydrogen-bond inter-actions. The heterocyclic thia-zine ring adopts a conformation inter-mediate between twist and boat.

| S-EPMC3051955 | biostudies-literature

2-Amino-6-(2,4-dichloro-phen-yl)-4-oxo-3,5-diphenyl-cyclo-hex-2-enecarbonitrile.

Project description:In the title compound, C(25)H(18)Cl(2)N(2)O, the cyclo-hexene ring has a sofa conformation. All the substituents in the cyclo-hexene ring, except the cyano group (which is axial) occupy equatorial positions. The crystal structure is stabilized through N-H?O hydrogen bonds, forming a chain extending along the b axis and through C-H?N and C-H?Cl inter-actions. It is remarkable that only one of the amino H atoms is involved in hydrogen bonding.

| S-EPMC2983276 | biostudies-literature

2,6-Bis(2-chloro-phen-yl)-4-oxo-3,5-diphenyl-heptane-1,1,7,7-tetra-carbo-nitrile.

Project description:In the title compound, C(35)H(24)Cl(2)N(4)O, the phenyl rings are oriented almost parallel to each other, making a dihedral angle of 0.6?(2)°, whereas the chloro-phenyl rings are oriented at a dihedral angle of 28.3?(1)°. The crystal structure is stabilized through an extensive series of C-H?N, C-H?O and C-H?Cl inter-actions. One of the C-H?N inter-actions generates an R(2) (2)(12) ring motif around a crystallographic inversion centre. C(5), C(10) and C(12) chain motifs are observed in the unit cell through C-H?N and C-H?Cl inter-actions. During the structure analysis, it was observed that the unit cell contains large accessible voids, which host disordered solvent mol-ecules. This affects the diffraction pattern, mostly at low scattering angles and was corrected with the SQUEEZE program [Spek, A. L. (2009 ?). Acta Cryst. D65, 148-155].

| S-EPMC3120456 | biostudies-literature

Ethyl 2-diethyl-amino-4-oxo-3,5-diphenyl-4,5-dihydro-3H-pyrrolo-[3,2-d]pyrimidine-7-carboxyl-ate.

Project description:In the title compound, C(25)H(26)N(4)O(3), the two fused pyrrolo-[3,2-d]pyrimidine rings form a dihedral angle of 3.7?(2)°. The two substituent phenyl rings are twisted with respect to the pyrrole and pyrimidine rings, making dihedral angles of 57.2?(2) and 69.0?(2)°, respectively. The ethyl and eth-oxy groups are disordered over two positions; the site occupancies are 0.53?(1) and 0.47?(1) for ethyl, and 0.63?(1) and 0.37?(1) for eth-oxy. The crystal packing features C-H?O hydrogen bonds.

| S-EPMC3254465 | biostudies-literature

Ethyl 2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothia-zol-3-yl)acetate.

Project description:In the mol-ecule of the title compound, C(11)H(10)ClNO(3)S, the benzene and thia-zole rings are oriented at a dihedral angle of 1.25?(3)°. Intra-molecular C-H?O and C-H?Cl inter-actions result in the formation of two five-membered rings which both adopt envelope conformations.

| S-EPMC2969022 | biostudies-literature

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