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Crystals 2018, 8(2), 86; doi:10.3390/cryst8020086

A Standard Structure for Bile Acids and Derivatives

Departamento de Química Física, Facultad de Ciencias, Universidad de Santiago de Compostela, Avda. Alfonso X El Sabio s/n, 27002 Lugo, Spain
Escuela de Química, Centro de Investigación en Electroquímica y Energía Química (CELEQ), Universidad de Costa Rica, 11501-2060 San José, Costa Rica
Departamento de Química Orgánica, Facultad de Ciencias, Universidad de Santiago de Compostela, Avda. Alfonso X El Sabio s/n, 27002 Lugo, Spain
Departamento de Física Aplicada, Facultad de Ciencias, Universidad de Santiago de Compostela, Avda. Alfonso X El Sabio s/n, 27002 Lugo, Spain
Author to whom correspondence should be addressed.
Received: 22 December 2017 / Revised: 31 January 2018 / Accepted: 1 February 2018 / Published: 6 February 2018
(This article belongs to the Special Issue Crystal Structure Analysis of Supramolecular and Porous Solids)
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The crystal structures of two ester compounds (a monomer in its methyl ester form, with an amino isophthalic group, and a dimer in which the two steroid units are linked by a urea bridge recrystallized from ethyl acetate/methanol) derived from cholic acid are described. Average bond lengths and bond angles from the crystal structures of 26 monomers and four dimers (some of them in several solvents) of bile acids and esters (and derivatives) are used for proposing a standard steroid nucleus. The hydrogen bond network and conformation of the lateral chain are also discussed. This standard structure was used to compare with the structures of both progesterone and cholesterol. View Full-Text
Keywords: crystal structure; steroid; bile acids crystal structure; steroid; bile acids

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Meijide, F.; de Frutos, S.; Soto, V.H.; Jover, A.; Seijas, J.A.; Vázquez-Tato, M.P.; Fraga, F.; Tato, J.V. A Standard Structure for Bile Acids and Derivatives. Crystals 2018, 8, 86.

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