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Structure reactivity correlation in inclusion complexes: Deoxycholic acid-thiocamphenilone

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Abstract

The 2∶1 inclusion complex formed between deoxycholic acid (C24H40O4,M r =392.58) and thiocamphenilone (C9H14S,M r =154.28) crystallizes in the space groupP21212 witha=13.738(2),b=27.203(4),c=7.189(1) Å andZ=4. The structure was refined toR=0.158 andR w =0.195 for 1649 observed reflections with |F o |≥3.0σ|F o |. 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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Authors and Affiliations

  1. Department of Organic Chemistry, Indian Institute of Science, 560 012, Bangalore, India

    K. Padmanabhan, V. Ramamurthy & K. Venkatesan

Authors
  1. K. Padmanabhan
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  2. V. Ramamurthy
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  3. K. Venkatesan
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Additional information

Supplementary Data relating to this article are deposited with the British Library as Supplementary Publication No. SUP 82042 (23 pages).

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Padmanabhan, K., Ramamurthy, V. & Venkatesan, K. Structure reactivity correlation in inclusion complexes: Deoxycholic acid-thiocamphenilone. Journal of Inclusion Phenomena 5, 315–323 (1987). https://doi.org/10.1007/BF00665364

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