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Crystals 2019, 9(3), 135; https://doi.org/10.3390/cryst9030135

Crystal Structure of a Cationic Bile Salt Derivative ([3β,5β,7α,12α]-3-(2-naphthyloylamino)-7,12-dihydroxycholan-24-triethylammonium iodide)

1
Departamento de Química Física, Facultad de Ciencias, Universidad de Santiago de Compostela, Avda Alfonso X el Sabio s/n, 27002 Lugo, Spain
2
Departamento de Química Orgánica, Facultad de Ciencias, Universidad de Santiago de Compostela, Avda Alfonso X el Sabio s/n, 27002 Lugo, Spain
3
Aula de Productos Lácteos y Tecnologías Alimentarias, Universidad de Santiago de Compostela, Rúa Montirón 152, 27002 Lugo, Spain
4
Escuela de Química, Centro de Investigación en Electroquímica y Energía Química (CELEC), Universidad de Costa Rica, San José 11501-2060, Costa Rica
*
Author to whom correspondence should be addressed.
Received: 14 February 2019 / Revised: 26 February 2019 / Accepted: 28 February 2019 / Published: 6 March 2019
(This article belongs to the Special Issue Crystal Structure of Steroids and Their Complexes with Receptors)
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Abstract

The crystal structure of the iodide salt of a quaternary ammonium derivative of cholic acid having a naphthalene group attached to the 3rd position of the steroid nucleus through an amide bond ([3β,5β,7α,12α]-3-(2-naphthyloylamino)-7,12-dihydroxycholan-24-triethylammonium iodide) has been resolved. The compound crystallizes in the P212121 orthorhombic space group (a/Å = 10.9458(3); b/Å = 12.1625(3); c/Å = 28.4706(7)). The lateral chain adopts a fully extended tttt conformation because the quaternary ammonium group cannot participate in the formation of hydrogen bonds. The iodide ion is involved in the formation of hydrogen bonds as well as the amide group and the two steroid hydroxy groups. Hirshfeld surface analysis confirms that these contacts, as well as the electrostatic interactions, stabilize the structure. The helixes around the 21 screw axis are right-handed ones. View Full-Text
Keywords: crystal structure; steroid; bile acids crystal structure; steroid; bile acids
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Meijide, F.; Vázquez-Tato, M.P.; Seijas, J.A.; de Frutos, S.; Trillo Novo, J.V.; Soto, V.H.; Vázquez Tato, J. Crystal Structure of a Cationic Bile Salt Derivative ([3β,5β,7α,12α]-3-(2-naphthyloylamino)-7,12-dihydroxycholan-24-triethylammonium iodide). Crystals 2019, 9, 135.

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