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

ABSTRACT: In the crystal structure of the title compound, C(21)H(18)ClFO(3)·0.5C(7)H(8), the toluene solvent mol-ecules occupy special positions on centres of symmetry, and consequently are disordered across this site. The cyclo-hexene ring has a slightly distorted sofa conformation; the two benzene rings are inclined by 72.90?(7)° and their planes make dihedral angles of 30.09?(10) (chloro-phen-yl) and 88.13?(6)° (fluoro-phen-yl) with the approximately planar part of the cyclo-hexenone ring [maximum deviation from plane through five atoms is 0.030?(2)?Å, the sixth atom is 0.672?(3)Å out of this plane]. Weak inter-molecular C-H?O and C-H?X (X = F, Cl) inter-actions join mol-ecules into a three-dimensional structure. Also, a relatively short and directional C-Cl?F-C contact is observed [Cl?F = 3.119?(2)?Å, C-Cl?F = 157.5?(2)° and C-F?Cl 108.3?(2)°]. The solvent mol-ecules fill the voids in the crystal structure and are kept there by relatively short and directional C-H?? inter-actions.

SUBMITTER: Dutkiewicz G 

PROVIDER: S-EPMC3051615 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature