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Crystal structure of 3-amino-1-(4-chloro-phen-yl)-1H-benzo[f]chromene-2-carbo-nitrile.

ABSTRACT: In the title compound, C20H13ClN2O, the chloro-benzene ring is almost perpendicular to the mean plane of the naphthalene ring system, making a dihedral angle of 81.26 (8)°. The 4H-pyran ring fused with the naphthalene ring system has a flattened boat conformation. In the crystal, N-H⋯N hydrogen bonds generate chains along the b-axis direction. Further N-H⋯N hydrogen bonds link these chains into sheets parallel to (010). The crystal packing also features C-H⋯π inter-actions. The crystal studied was an inversion twin with a 0.557 (16):0.443 (16) domain ratio.

SUBMITTER: Akkurt M

PROVIDER: S-EPMC4518915 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 3-amino-1-(4-meth-oxy-phen-yl)-1H-benzo[f]chromene-2-carbo-nitrile.

Project description:In the title compound, C21H16N2O2, the meth-oxy-benzene ring is almost perpendicular to the mean plane of the naphthalene ring system, making a dihedral angle of 83.62 (5)°. The 4H-pyran ring fused with the naphthalene ring system is almost planar [maximum deviation = 0.033 (1) Å]. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H⋯N hydrogen bonds. N-H⋯O hydrogen bonds connect the dimers, forming a helical supra-molecular chain along the a-axis direction. The crystal packing also features C-H⋯π inter-actions.

| S-EPMC4518947 | biostudies-literature

Crystal structure of 3-amino-1-(4-hy-droxy-phen-yl)-1H-benzo[f]chromene-2-carbo-nitrile.

Project description:In the title compound, C20H14N2O2, the hy-droxy-benzene ring is almost perpendicular to the mean plane of the naphthalene ring system, making a dihedral angle of 85.56 (4)°. The 4H-pyran ring fused with the naphthalene ring system has a flattened boat conformation. In the crystal, O-H⋯N and N-H⋯O hydrogen bonds link the mol-ecules into a supra-molecular layer in the bc plane; N-H⋯π inter-actions also contribute to this arrangement. The layers are linked by weak by C-H⋯π and π-π [inter-centroid separation = 3.8713 (7) Å] inter-actions.

| S-EPMC4571384 | biostudies-literature

Crystal structure of 2-amino-4-(4-meth-oxy-phen-yl)-4H-benzo[g]chromene-3-carbo-nitrile.

Project description:In the title compound, C21H16N2O2, the naphthalene fragment is twisted slightly, as indicated by the dihedral angle of 3.2?(2)° between the two six-membered rings. The pendant 4-meth-oxy-phenyl ring makes a dihedral angle of 86.08?(6)° with the central six-membered ring of the 4H-benzo[g]chromene ring system. In the crystal, mol-ecules are linked by pairs of N-H?N hydrogen bonds, forming inversion dimers which are linked into chains propagating in the b-axis direction by N-H?O hydrogen bonds.

| S-EPMC4719954 | biostudies-literature

Crystal structure of 2-amino-4-phenyl-4H-benzo[h]chromene-3-carbo-nitrile.

Project description:In the title compound, C20H14N2O, the plane of the phenyl ring is almost normal to that of the naphthalene ring system, forming a dihedral angle of 83.15 (8)°. The 4H-pyran ring fused with the naphthalene ring system has a flattened boat conformation. In the crystal, mol-ecules are linked by pairs of N-H⋯N hydrogen bonds, forming inversion dimers with an R 2 (2)(12) ring motif. The dimers are connected by C-H⋯π inter-actions, forming supra-molecular chains along [010].

| S-EPMC4518988 | biostudies-literature

Crystal structure of 2-(4-chloro-phen-yl)-4-(1H-indol-3-yl)-6-phenyl-pyridine-3-carbo-nitrile.

Project description:In the title compound, C26H16ClN3, the dihedral angles between the central pyridine ring and the pendant phenyl, chloro-benzene and indole rings are 18.52 (12), 48.97 (11) and 21.20 (10)°, respectively. An intra-molecular C-H⋯Nc (c = cyanide) hydrogen bond occurs. In the crystal, inversion dimers linked by pairs of N-H⋯Nc hydrogen bonds generate R 2 (2)(16) loops.

| S-EPMC4186124 | biostudies-literature

1,3-Bis(4-chloro-phen-yl)-1-methyl-1H-benzo[f]chromene.

Project description:The title compound, C(26)H(18)Cl(2)O, is a heterocyclic structure consisting of a benzo[f]chromene ring and two aromatic rings. The non-H atoms of the benzo[f]chromene ring are almost coplanar (rms deviation = 0.107 Å), and the methyl C atom lies 1.340 (4) Å from the mean plane of the benzo[f]chromene ring. The chromene ring forms dihedral angles of 88.45 (2)° with the benzene ring linked to the quaternary C atom and 50.74 (3)° with the benzene ring linked to the 3-position, while the dihedral angle between the two benzene rings is 67.58 (3)°.

| S-EPMC3006997 | biostudies-literature

Crystal structure of 2-amino-7-hy-droxy-4-(4-hy-droxy-phen-yl)-4H-chromene-3-carbo-nitrile.

Project description:In the title compound, C16H12N2O3, the chromene ring system is nearly planar [maximum deviation from the mean plane = 0.057 (1) Å], and is almost perpendicular to the benzene ring, with a dihedral angle of 85.29 (5)°. In the crystal, mol-ecules are linked by classical N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds, and weak C-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular network. Furthermore, a weak π-π stacking inter-action is observed; the centroid-to-centroid distance is 3.7260 (7) Å.

| S-EPMC4571389 | biostudies-literature

Crystal structure of 2-amino-4-(4-chloro-phen-yl)-1-(4-methyl-phen-yl)-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carbo-nitrile.

Project description:In the title compound, C23H20ClN3O, each of the cyclo-hexene and 1,4-di-hydro-pyridine rings of the 1,4,5,6,7,8-hexa-hydro-quinoline ring system adopts a twisted-boat conformation. The dihedral angle between the two benzene rings is 11.52 (7)°. In the crystal, mol-ecules are linked through a pair of amino-nitrile N-H⋯N hydrogen bonds, forming inversion dimers. These assemble into a three-dimensional network via C-H⋯O and C-H⋯π inter-actions.

| S-EPMC4719917 | biostudies-literature

Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chloro-phen-yl)-7-hy-droxy-4H-benzo[1,2-b]pyran-3-carbo-nitrile.

Project description:The benzo-pyran ring of the title com-pound, C16H11ClN2O2, is planar [maximum deviation = 0.079?(2)?Å] and is almost perpendicular to the chloro-phenyl ring [dihedral angle = 86.85?(6)°]. In the crystal, N-H?O, O-H?N, C-H?O and C-H?Cl hydrogen bonds form inter- and intra-molecular inter-actions. The DFT/B3LYP/6-311G(d,p) method was used to determine the HOMO-LUMO energy levels. The mol-ecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the inter-molecular inter-actions in the mol-ecule.

| S-EPMC6829740 | biostudies-literature

Crystal structure of 4-(2-azido-phen-yl)-5-benzoyl-2-(1H-indol-3-yl)-1H-pyrrole-3-carbo-nitrile.

Project description:In the title compound, C26H16N6O, the dihedral angles between the central pyrrole ring and the pendant indole ring system (r.m.s. deviation = 0.027?Å) and the azide-bearing benzene ring are 37.56?(8) and 51.62?(11)°, respectively. The azide group is almost coplanar with its attached benzene ring [C-C-N-N = 3.8?(3)°]. The benzoyl benzene ring is disordered over two orientations twisted with respect to each other by 9.29?(8)° in a 0.514?(2):0.486?(2) ratio. In the crystal, inversion dimers linked by pairs of Np-H?O (p = pyrrole) hydrogen bonds generate R 2 (2)(10) loops. A second inversion dimer arises from a pair of Ni-H?Nc (i = indole and c = cyanide) hydrogen bonds, which generates an R 2 (2)(16) loop. Together, the hydrogen bonds lead to [011] chains in the crystal.

| S-EPMC4420135 | biostudies-literature

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