2?1 Complex of desoxycholic acid and ethyl acetate: Disorder in the structure at 298 and 163 K

Abstract

The crystal structure of the 2∶1 channel complex of desoxycholic acid and ethyl acetate has been investigated at 298 and 163 K. The space group isP212121(No. 19) with four molecules of desoxycholic acid in the unit cell. The ethyl acetate molecules are enclathrated along the 21 axes parallel toc and exhibit differing degrees of disorder in the low- and room-temperature structures. Differences in the disorder imply that it is both statistical and dynamic in nature. Our best model for each structure yieldsR=0.064 [R w =0.058,w=(σ 2 F)−1] andR=0.068 [R w =0.064,w=(σ 2 F) −1 ] for the ambient- and low-temperature studies respectively.