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(1RS,6SR)-Ethyl 4-(2,4-dichloro-phen-yl)-6-(4-fluoro-phen-yl)-2-oxocyclo-hex-3-ene-1-carboxyl-ate.

ABSTRACT: There are two symmetry-independent mol-ecules in the asymmetric unit of the title compound, C(21)H(17)Cl(2)FO(3). Both these mol-ecules are very similar: the normal probability plots for bond lengths, angles and even for torsion angles show that the differences are of a statistical nature. A pseudocentre of symmetry is located between the symmetry-independent mol-ecules at [0.245?(1), 0.535?(19), 0.909?(1)]. The cyclo-hexene rings have slightly distorted sofa conformations in both mol-ecules and the two benzene rings are inclined by dihedral angles of 61.33?(14) and 62.85?(14)°. In the crystal, relatively short inter-molecular C-H?O inter-actions join mol-ecules into homomolecular (i.e. ?AAA? and ?BBB?) chains along the b axis. These chains are inter-connected by further heteromolecular C-H?O inter-actions.

SUBMITTER: Dutkiewicz G

PROVIDER: S-EPMC3051448 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

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(1RS,6SR)-Ethyl 4-(2,4-dichloro-phen-yl)-6-(4-fluoro-phen-yl)-2-oxocyclo-hex-3-ene-1-carboxyl-ate.

Dutkiewicz Grzegorz G Narayana B B Veena K K Yathirajan H S HS Kubicki Maciej M

Acta crystallographica. Section E, Structure reports online 20110122 Pt 2

There are two symmetry-independent mol-ecules in the asymmetric unit of the title compound, C(21)H(17)Cl(2)FO(3). Both these mol-ecules are very similar: the normal probability plots for bond lengths, angles and even for torsion angles show that the differences are of a statistical nature. A pseudocentre of symmetry is located between the symmetry-independent mol-ecules at [0.245 (1), 0.535 (19), 0.909 (1)]. The cyclo-hexene rings have slightly distorted sofa conformations in both mol-ecules and ...[more]

PMID: 21523109

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