Cesium cholate: Determination of X-ray crystal structure indicates participation of the ring hydroxyl groups in metal binding

Y. Sun, R. D. Soloway, Y. Z. Han, G. D. Yang, X. Z. Wang, Z. J. Liu, Z. L. Yang, Y. Z. Xu, J. G. Wu

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


The crystal structure of cesium cholate, C24H36(OH)3 COOCs has been determined with three-dimensional X-ray diffractometer data. It crystallized in the monoclinic space group P21 with unit-cell dimensions a = 11.543(5) Å, b = 8.614(3) Å, and c = 12.662(5) Å, β(deg) = 107.95(2), V = 1197.7 Å3 and Z = 2. The atomic parameters were refined to a final r = 0.0269 and Rω = 0.0280 for 2342 observed reflections. Each Cs+ is coordinated to 7 oxygen atoms from 5 different cholate anions with Cs-O distances ranging from 2.957(4) Å to 3.678(5) Å. In this crystal, 5 cholates are coordinated with 1 Cs+, and 5 Cs+ are coordinated with 1 cholate anion. Carboxyl and all the 3 ring hydroxyl groups of cholate anion participate in binding to Cs+ simultaneously, and there is no water molecule coordinated with the Cs+. The pattern of successive rows arranged with polar (p) and non-polar (n) faces in apposition leads to the formation of a sandwich sheet structure with polar and non-polar channels. The Cs ions lie within the polar interior of the sandwich. The H-bond network is reorganized in forming cesium cholate from cholic acid. All the oxygen atoms in cholate anion are involved in H-bonding reciprocally or with water molecules to form an extensive 3-dimensional network of H-bonds. Compared with cholic acid and other similar type of steroids, the coordination structure and H-bonding of Cs cholate crystal are distinct.

Original languageEnglish (US)
Pages (from-to)385-392
Number of pages8
Issue number5
StatePublished - 2002
Externally publishedYes


  • Bile salts
  • Cesium cholate
  • Crystal structure
  • Ring hydroxyl group binding
  • Steroid
  • X-ray diffraction

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Biology
  • Endocrinology
  • Pharmacology
  • Clinical Biochemistry
  • Organic Chemistry


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