2-Amino-4-(4-chloro-phen-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile propan-2-one monosolvate.

ABSTRACT: In the title compound, C(18)H(17)ClN(2)O(2)·C(3)H(6)O, the 4H-pyran ring is nearly planar [maximum deviation = -0.108?(1)?Å] and the cyclo-hexene ring is puckered [puckering parameters Q(T) = 0.4596?(17)?Å, ? = 55.9?(2)° and ? = 226.5?(3)°]. The 4H-pyran ring is approximately perpendicular to the benzene ring [dihedral angle = 84.35?(7)°] and is almost coplanar with the mean plane of the cyclo-hexene ring [dihedral angle = 8.64?(7)°]. In the crystal, inversion-related main mol-ecules are linked into dimers by pairs of N-H?N hydrogen bonds, generating an R(2) (2)(12) graph-set motif. These dimers are further connected by N-H?O and C-H?N hydrogen bonds, forming a layer structure extending parallel to the (011) plane. In addition, the mol-ecules within the layers inter-act with each other via C-H?? inter-actions.

SUBMITTER: Mohamed SK 

PROVIDER: S-EPMC3379514 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature