2-Amino-4-(2-chloro-phen-yl)-7,7-di-methyl-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile hemihydrate

Acta Crystallogr Sect E Struct Rep Online. 2012 Mar 1;68(Pt 3):o823. doi: 10.1107/S1600536812003807. Epub 2012 Feb 24.

Abstract

The asymmetric unit of the title compound, C(18)H(17)ClN(2)O(2)·0.5H(2)O, contains two organic mol-ecules and one solvent water mol-ecule. In each organic mol-ecule, the cyclo-hexene ring adopts an envelope conformation with the C atom connecting the two methyl groups on the flap; the 4H-pyran ring is nearly planar [maximum deviation = 0.113 (3) Å in one mol-ecule and 0.089 (3) Å in the other mol-ecule] and is approximately perpendicular to the chloro-phenyl ring [dihedral angle = 86.43 (15)° in one mol-ecule and 89.73 (15)° in the other mol-ecule]. Inter-molecular N-H⋯N, N-H⋯O, O-H⋯O and O-H⋯Cl hydrogen bonding is present in the crystal.