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

ABSTRACT: 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].

SUBMITTER: Mohamed SK

PROVIDER: S-EPMC4518988 | biostudies-literature |

REPOSITORIES: biostudies-literature

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

Project description: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.

| S-EPMC4518915 | biostudies-literature

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 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 ?-? stacking inter-action is observed; the centroid-to-centroid distance is 3.7260?(7)?Å.

| S-EPMC4571389 | 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?? inter-actions also contribute to this arrangement. The layers are linked by weak by C-H?? and ?-? [inter-centroid separation = 3.8713?(7)?Å] inter-actions.

| S-EPMC4571384 | biostudies-other

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 ethyl (4R)-2-amino-7-hy-droxy-4-phenyl-4H-chromene-3-carboxyl-ate.

Project description:In the title compound, C18H17NO4, the dihedral angle between the phenyl ring and the fused six-membered ring is 77.65 (4)°. The conformation of the mol-ecule is determined in part by an intra-molecular N-H⋯O hydrogen bond between the amino H atom and the carbonyl O atom, forming an S(6) motif. In the crystal, mol-ecules are linked into N-H⋯O hydrogen-bonded inversion dimers which are then connected into chains along [001], forming a two-dimensional network parallel to (100) via O-H⋯O hydrogen bonds. C-H⋯O interactions further contribute to the crystal stability. The ethyl group is disordered over two sets of sites in a 0.801 (5):0.199 (5) ratio.

| S-EPMC4518989 | biostudies-literature

Crystal structure of 3-methyl-1-phenyl-6-propyl-amino-1H-pyrazolo[3,4-b]pyridine-5-carbo-nitrile.

Project description:In the title compound, C17H17N5, the dihedral angle between the 1H-pyrazolo-[3,4-b]pyridine ring system (r.m.s. deviation = 0.001 Å) and the attached phenyl group is 2.56 (6)°. The propyl-amino side chain has a contorted conformation [Car-N-C-C = -77.97 (16)° and N-C-C-C = -57.37 (17)°]. An intra-molecular C-H⋯N inter-action closes an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯N hydrogen bonds generate R 2 (2)(12) loops. Aromatic π-π stacking inter-actions [centroid-centroid distance = 3.5726 (8) Å] are also observed.

| S-EPMC4647426 | biostudies-literature

Crystal structure of 5-benzoyl-2,4-di-phenyl-4,5-di-hydro-furan-3-carbo-nitrile.

Project description:In the title compound, C24H17NO2, the carbonyl O atom of the benzoyl group is cis with respect to the furanyl O atom, and the associated O-C-C-O torsion angle is 4.62 (19)°. The puckering of the dihydro-furan ring is close to twisted ((4) T 5), with parameters Q = 0.1856 (16) Å and φ = 313.5 (5)°. Mol-ecules are inter-connected via a C-H⋯N and a C-H⋯O hydrogen bond, leading to layers parallel to the (200) plane and characterized by R 4 (4)(28) and R 4 (4)(36) graph-set motifs. The furan O atom does not participate in inter-molecular hydrogen bonding. The crystal lattice encompasses a solvent-accessible void of 24.7 (8) Å(3).

| S-EPMC4555400 | biostudies-literature

Crystal structure of 4,6-di-amino-2-(methyl-sulfan-yl)pyridine-3-carbo-nitrile.

Project description:The title pyrimidine derivative, C7H8N4S, is essentially planar, with a maximum deviation of 0.029 (2) Å from the mean plane of the non-H atoms. In the crystal, mol-ecules are linked by an inter-molecular bifurcated N-H⋯N hydrogen bond between the cyano N atom and the two amino groups, an N-H⋯N hydrogen bond between the two amino groups and a weak C-H⋯π inter-action, forming a three-dimensional network.

| S-EPMC4350697 | biostudies-literature

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