Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 12 (December 2013)


organic compounds



lh5662 scheme

Acta Cryst. (2013). E69, o1839-o1840    [ doi:10.1107/S1600536813031851 ]

Ethyl 6-(4-chloro­phen­yl)-4-(4-fluoro­phen­yl)-2-oxo­cyclo­hex-3-ene-1-carboxyl­ate

M. Sapnakumari, B. Narayana, H. S. Yathirajan, J. P. Jasinski and R. J. Butcher

Abstract: The asymmetric unit of the title compound, C21H18ClFO3, contains two independent mol­ecules. In one mol­ecule (A), the 4-chloro­phenyl, oxo­cyclo­hex-3-ene, carboxyl­ate, and ethyl groups were refined as disordered over two sets of sites with a 0.684 (5):0.316 (5) ratio. The cyclo­hexene ring in the disordered mol­ecule 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 mol­ecule (B), the cyclo­hexene 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].


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