Crystal, molecular, and electronic structure of an antianxiety agent: 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-3-hydroxy-1,4-benzodiazepin-2-one

Abstract

The crystal and molecular structure of the ethanol adduct, of the title compound has been performed, from three-dimensional X-ray counter data by use of the symbolic addition procedure, and refined by least-squares methods to R 0.066 for 2 024 observed reflections. Crystals are monoclinic, space group P2₁/n, with cell dimensions: a= 13.446(15), b= 19.259(9), c= 13.789(8)Å, β= 116.80(7)°. The asymmetric unit consists of one ethanol and two benzodiazepine a molecules, linked together by hydrogen bonds. The heterocyclic seven-membered ring adopts a boat configuraion; the two phenyl rings are planar, the obtuse angles between them being 106.6 and 99.1°.