Meijide del Río, Francisco ÁngelVázquez Tato, María del PilarSeijas Vázquez, Julio AntonioFrutos del Río, Santiago deTrillo Novo, Juan VenturaSoto Tellini, Victor HugoVázquez Tato, José2020-04-032020-04-032019Meijide, 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.http://hdl.handle.net/10347/21158The 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 oneseng© 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/)http://creativecommons.org/licenses/by/4.0/Crystal structureSteroidBile acidsjournal article10.3390/cryst90301352073-4352open access