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

机译:6-(4-氯苯甲酰基)-4-(4-氟苯甲酰基)-2-氧代环己基-3-烯-1-羧酸乙酯

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摘要

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].
机译:标题化合物C21H18ClFO3的不对称单元包含两个独立的分子。在一个分子(A)中,将4-氯­苯基,氧代­环­己-3-烯,羧酸酯和乙基基团以0.684(5):0.316(5)的比率在两组位点上进行无序纯化。无序分子中的环己烯环的主要成分(在羧基上键合的碳原子为皮瓣原子)呈略微扭曲的包膜构型,次要成分为螺旋舟构型。在有序分子(B)中,环己烯环呈半椅构型。氟和氯取代的苯环的平均平面之间的二面角为89.9(7)(对于A仅考虑主要成分)和76.4(7)°(B)。在晶体中,观察到反向二聚体以及沿[100]形成链的弱C-H ... O氢键。

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