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Ethyl 6-(4-bromo-phen-yl)-4-(4-fluoro-phen-yl)-2-oxocyclo-hex-3-ene-1-carboxyl-ate.

ABSTRACT: There are two independent mol-ecules in the asymmetric unit of the title compound, C(21)H(18)BrFO(3), in which the dihedral angles between the fluoro-phenyl and bromo-phenyl groups are 77.0?(1) and 85.8?(1)°. In one of the mol-ecules, two methine C-H groups of the cyclo-hexene ring are disordered over two sets of sites in a 0.53?(2):0.47?(2) ratio. In both mol-ecules, the atoms of the ethyl group were refined as disordered over two sets of sites with occupancies of 0.67?(2):0.33?(2) and 0.63?(4):0.37?(4). The cyclo-hexene rings have slightly distorted sofa conformations in both mol-ecules. In the crystal, C-H?O inter-actions link mol-ecules into chains along the b axis.

SUBMITTER: Kant R

PROVIDER: S-EPMC3470264 | biostudies-other | 2012 Oct

REPOSITORIES: biostudies-other

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Ethyl 6-(4-bromo-phen-yl)-4-(4-fluoro-phen-yl)-2-oxocyclo-hex-3-ene-1-carboxyl-ate.

Kant Rajni R Gupta Vivek K VK Kapoor Kamini K Sapnakumari M M Narayana B B Sarojini B K BK

Acta crystallographica. Section E, Structure reports online 20120912 Pt 10

There are two independent mol-ecules in the asymmetric unit of the title compound, C(21)H(18)BrFO(3), in which the dihedral angles between the fluoro-phenyl and bromo-phenyl groups are 77.0 (1) and 85.8 (1)°. In one of the mol-ecules, two methine C-H groups of the cyclo-hexene ring are disordered over two sets of sites in a 0.53 (2):0.47 (2) ratio. In both mol-ecules, the atoms of the ethyl group were refined as disordered over two sets of sites with occupancies of 0.67 (2):0.33 (2) and 0.63 (4) ...[more]

PMID: 23125708

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