Ethyl 6-(4-chloro-phen-yl)-4-(4-fluoro-phen-yl)-2-oxo-cyclo-hex-3-ene-1-carboxyl-ate.

ABSTRACT: The asymmetric unit of the title compound, C21H18ClFO3, contains two independent mol-ecules. In one mol-ecule (A), the 4-chloro-phenyl, oxo-cyclo-hex-3-ene, carboxyl-ate, and ethyl groups were refined as disordered over two sets of sites with a 0.684?(5):0.316?(5) ratio. The cyclo-hexene ring in the disordered mol-ecule is in a slightly distorted envelope conformation for the major component (with the C atom bound to the carboxylate group being the flap atom) and in a screw-boat conformation for the minor component. In the ordered mol-ecule (B), the cyclo-hexene ring is in a half-chair conformation. The dihedral angles between the mean planes of the fluoro- and chloro-substituted benzene rings are 89.9?(7) (only the major component is considered for A) and 76.4?(7)° (B). In the crystal, inversion dimers are observed along with weak C-H?O hydrogen bonds, which form chains along [100].

SUBMITTER: Sapnakumari M 

PROVIDER: S-EPMC3885083 | biostudies-other | 2013 Nov

REPOSITORIES: biostudies-other