Structure reactivity correlation in inclusion complexes: Deoxycholic acid-thiocamphenilone

K. Padmanabhan, Vaidhyanathan Ramamurthy, K. Venkatesan

Research output: Contribution to journalArticle

5 Citations (Scopus)

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

Fingerprint

deoxycholic acid
Deoxycholic Acid
reactivity
inclusions
acids
Molecules
crystal structure
Potential energy
hydrogen
molecules
Hydrogen
Hydrogen bonds
assembly
Crystal structure
potential energy
hydrogen bonds
energy

Keywords

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

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Chemistry(all)

Cite this

Structure reactivity correlation in inclusion complexes : Deoxycholic acid-thiocamphenilone. / Padmanabhan, K.; Ramamurthy, Vaidhyanathan; Venkatesan, K.

In: Journal of Inclusion Phenomena, Vol. 5, No. 3, 01.06.1987, p. 315-323.

Research output: Contribution to journalArticle

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N2 - 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.

AB - 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.

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