title: Crystal and molecular structures of the inclusion compounds of cholic acid with methanol, ethanol and 1-propanol.
abstract: The 1:1 inclusion compounds of cholic acid with methanol (C24H40O5.CH4O), ethanol (C24H40O5.C2H6O) and 1-propanol (C24H40O5.C3H8O) crystallize in the P2(1)2(1)2(1) space group with unit-cell dimensions at 293 K: a = 15.198 (6), b = 11.625 (7), c = 14.560 (9) A; a = 14.653 (7), b = 11.739 (4), c = 15.045 (2) A; and a = 15.026 (2), b = 11.864 (9), c = 14.951 (4) A; Z = 4. The structures were solved using direct methods. Full-matrix least-squares refinement reduced the conventional R factor to values of 0.109, 0.066 and 0.071, respectively. The alcohol molecules are contained in cavities created by the cholic acid molecules and are involved in the hydrogen-bonding scheme consisting of five unique hydrogen bonds. Statistical disorder is observed for the ethanol and 1-propanol molecules.
authors.affiliation: Department of Chemistry, University of Cape Town, South Africa.
authors.forename: E L
authors.initials: EL
authors.lastname: Jones
authors.forename: L R
authors.initials: LR
authors.lastname: Nassimbeni
mesh_terms: D000433:1-Propanol; D019826:Cholic Acid; D002793:Cholic Acids; D003461:Crystallography; D000431:Ethanol; D006860:Hydrogen Bonding; D016018:Least-Squares Analysis; D000432:Methanol; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D002793:Cholic Acids; D000431:Ethanol; D000433:1-Propanol; D019826:Cholic Acid; D000432:Methanol