title: Crystal structure of a lithium salt of a glucosyl derivative of lithocholic acid.
abstract: The crystal structure of a Li(+) salt of a glucosyl derivative of lithocholic acid (lithium 3α-(α-d-glucopyranosyl)-5β-cholan-24-oate) has been solved. The crystal belongs to the orthorhombic system, P212121 spatial group, and includes acetone and water in the structure with a 1:1:2 stoichiometry. Monolayers, having a hydrophobic interior and hydrophilic edges, are recognized in the crystal structure. Li(+) is coordinated to three hydroxyl groups of three different glucose residues, with two of them belonging to the same monolayer. A fourth molecule, located in this monolayer, is involved in the coordination of the cation through the carboxylate ion by an electrostatic interaction, thus completing a distorted tetrahedron. All Li(+)-oxygen distances values are very close to the sum of the ionic radius of Li(+) and van der Waals radius of oxygen. Each steroid molecule is linked to other five steroid molecules through hydrogen bonds. Water and acetone are also involved in the hydrogen bond network. A hierarchical organization can be recognized in the crystal, the helical assembly along 21 screw axes being left-handed.
authors.affiliation: Dipartimento di Chimica, Università di Roma "La Sapienza", P. le A. Moro 5, 00185 Roma, Italy.
authors.forename: Marta
authors.initials: M
authors.lastname: Gubitosi
authors.affiliation: Departamento de Química Física, Facultad de Ciencias, Universidad de Santiago de Compostela, Avda. Alfonso X El Sabio s/n, 27002 Lugo, Spain. Electronic address: francisco.meijide@usc.es.
authors.forename: Francisco
authors.initials: F
authors.lastname: Meijide
authors.affiliation: Dipartimento di Chimica, Università di Roma "La Sapienza", P. le A. Moro 5, 00185 Roma, Italy.
authors.forename: Andrea
authors.initials: A
authors.lastname: D'Annibale
authors.affiliation: Departamento de Química Física, Facultad de Ciencias, Universidad de Santiago de Compostela, Avda. Alfonso X El Sabio s/n, 27002 Lugo, Spain.
authors.forename: José
authors.initials: J
authors.lastname: Vázquez Tato
authors.affiliation: Departamento de Química Física, Facultad de Ciencias, Universidad de Santiago de Compostela, Avda. Alfonso X El Sabio s/n, 27002 Lugo, Spain.
authors.forename: Aida
authors.initials: A
authors.lastname: Jover
authors.affiliation: Dipartimento di Chimica, Università di Roma "La Sapienza", P. le A. Moro 5, 00185 Roma, Italy.
authors.forename: Luciano
authors.initials: L
authors.lastname: Galantini
authors.affiliation: Dipartimento di Chimica, Università di Roma "La Sapienza", P. le A. Moro 5, 00185 Roma, Italy.
authors.forename: Leana
authors.initials: L
authors.lastname: Travaglini
authors.affiliation: Dipartimento di Chimica, Università di Roma "La Sapienza", P. le A. Moro 5, 00185 Roma, Italy.
authors.forename: Maria Chiara
authors.initials: MC
authors.lastname: di Gregorio
authors.affiliation: Dipartimento di Chimica, Università di Roma "La Sapienza", P. le A. Moro 5, 00185 Roma, Italy.
authors.forename: Nicolae V
authors.initials: NV
authors.lastname: Pavel
mesh_terms: D018360:Crystallography, X-Ray / Q000379:methods*; D008094:Lithium / Q000737:chemistry*; D008095:Lithocholic Acid / Q000737:chemistry*; D008958:Models, Molecular
chemical_list: D008095:Lithocholic Acid; D008094:Lithium
keywords: Bile salt; Crystal structure; Glucosyl derivative; Hierarchical organization; Lithium salt; Lithocholic acid