title: (-)-3,7-Dioxo-5beta-cholanic acid: dual hydrogen-bonding modes in a diketonic bile-acid derivative.
abstract: The asymmetric unit of the title compound, C(24)H(36)O(4), contains three molecules, all differing in their side-chain conformations and all linked by hydrogen bonding confined entirely within a three-molecule block. One connection is of the acid-to-ketone type [O...O = 2.7055 (19) Angstrom and O-H...O = 180 degrees ] and the other involves carboxyl pairing [O...O = 2.6485 (18) and 2.6598 (18) Angstrom, and O-H...O = 168 and 174 degrees ]. Numerous intermolecular C-H...O close contacts connect neighbouring molecules.
authors.affiliation: Carl A. Olson Memorial Laboratories, Department of Chemistry, Rutgers University, Newark, NJ 07102, USA.
authors.forename: Elizabeth M
authors.initials: EM
authors.lastname: Kikolski
authors.forename: Roger A
authors.initials: RA
authors.lastname: Lalancette
authors.forename: Hugh W
authors.initials: HW
authors.lastname: Thompson
mesh_terms: D001646:Bile / Q000737:chemistry; D002793:Cholic Acids / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D002793:Cholic Acids; C007036:cholanic acid