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Potential energy calculations on the 2∶1 inclusion compound between deoxycholic acid and (+)-camphor

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Abstract

The crystal structure of the 2∶1 inclusion compound between deoxycholic acid and (+)-camphor has been solved by other authors. We have studied its crystal packing by potential energy calculations. Four arrangements of camphor, satisfactory from an energy point of view, were found and used to refine the crystal structure by a least-squares procedure. The results seem to indicate that more than one orientation is possible for the guest molecule and that the X-ray data do not allow us to establish which guest-molecule arrangements are actually present.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università di Roma, P. le A. Moro 5, 00185, Roma, Italy

    Sofia Candeloro De Sanctis, Ester Chiessi & Edoardo Giglio

Authors
  1. Sofia Candeloro De Sanctis
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  2. Ester Chiessi
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  3. Edoardo Giglio
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De Sanctis, S.C., Chiessi, E. & Giglio, E. Potential energy calculations on the 2∶1 inclusion compound between deoxycholic acid and (+)-camphor. Journal of Inclusion Phenomena 3, 55–64 (1985). https://doi.org/10.1007/BF00658862

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  • DOI: https://doi.org/10.1007/BF00658862

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