Structure reactivity correlation in inclusion complexes: Deoxycholic acid-thiocamphenilone

K. Padmanabhan, V. Ramamurthy, K. Venkatesan

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

The 2:1 inclusion complex formed between deoxycholic acid (C24H40O4, Mr=392.58) and thiocamphenilone (C9H14S, Mr=154.28) crystallizes in the space group P21212 with a=13.738(2), b=27.203(4), c=7.189(1) Å and Z=4. The structure was refined to R=0.158 and Rw=0.195 for 1649 observed reflections with |Fo|≥3.0σ|Fo|. The crystal structure is characterized by an assembly of anti-parallel pleated bilayers, formed by molecules of deoxycholic acid held together through hydrogen bonds. The guest thiocamphenilone occupies the crystallographic two-fold axis and is disordered. The orientation of the guest molecule obtained from crystallographic data is consistent with the results obtained from the potential energy calculations.

Original languageEnglish (US)
Pages (from-to)315-323
Number of pages9
JournalJournal of Inclusion Phenomena
Volume5
Issue number3
DOIs
StatePublished - Jun 1 1987
Externally publishedYes

Keywords

  • crystal structure
  • Deoxycholic acid
  • potential energy calculations
  • thiocamphenilone

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Chemistry(all)

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