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Crystal structures of bile salts: Sodium taurocholate

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Abstract

Crystals of sodium taurocholate (NaC26H44NO7S · 2.5 H2O) belonging to the triclinic space groupP1 have unit cell parametersa = 12.731 (2),b = 16.104 (2),c = 7.628 (1) ⫗A, α =83.40 (1),β = 101.20 (1), γ = 105.35 (1)°, and two molecules in the asymmetric unit. The refinement, carried out on 4424 observed reflections, gaveR = 0.059 andR w = 0.066. The packing is characterized by bilayers, formed by antiparallel monolayers and with nonpolar outermost surfaces, held together by van der Waals interactions. Inside the bilayers there are channels, lined with polar groups, and filled by sodium ions and water molecules. A structural unit has been identified that could provide a reasonable model for the micellar aggregates of this bile salt.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università di Roma ‘La Sapienza’, P.le A. Moro 5, 00185, Rome, Italy

    Anna Rita Campanelli, Sofia Candeloro De Sanctis, Angelo Antonio D'Archivio & Edoardo Giglio

  2. Istituto di Teoria e Struttura Elettronica e Comportamento Spettrochimico dei Composti di Coordinazione del C.N.R., Area della Ricerca, CP 10, 00016, Monterotondo Stazione, Rome, Italy

    Lucid Scaramuzza

Authors
  1. Anna Rita Campanelli
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  2. Sofia Candeloro De Sanctis
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  3. Angelo Antonio D'Archivio
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  4. Edoardo Giglio
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  5. Lucid Scaramuzza
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Additional information

Supplementary Data relevant to this article have been deposited with the British Library under the reference number SUP 82125 (38 pages).

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Campanelli, A.R., Candeloro De Sanctis, S., D'Archivio, A.A. et al. Crystal structures of bile salts: Sodium taurocholate. J Incl Phenom Macrocycl Chem 11, 247–256 (1991). https://doi.org/10.1007/BF01061037

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  • DOI: https://doi.org/10.1007/BF01061037

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