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X-ray Structure and Molecular-Packing Analysis of l'-(p-Bromophenyl)-3'-ethyl- 1 ',3 ',4',5 '-tetrahy dro- 1,2-dideo xy-D-glycero-ot-D-galacto-heptofuranoso[ 2, l-d]imidazole- 2'-thione Monohydrate

 

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Opened Access X-ray Structure and Molecular-Packing Analysis of l'-(p-Bromophenyl)-3'-ethyl- 1 ',3 ',4',5 '-tetrahy dro- 1,2-dideo xy-D-glycero-ot-D-galacto-heptofuranoso[ 2, l-d]imidazole- 2'-thione Monohydrate
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Author: Conde Amiano, Clara Francisca
Millán, M.
Conde Amiano, Alejandro
Márquez Delgado, Rafael
Department: Universidad de Sevilla. Departamento de Física de la Materia Condensada
Date: 1985
Published in: Acta crystallographica. Section C, Crystal structure communications, 41 (NOV), 1658-1662.
Document type: Article
Abstract: 6- (p-Bromophenyl)-4-ethyl-3-hydroxy-2- (1,2,3-trihydroxypropyl)-2,3,3 a,5,6,6 a-hexahydrofuro- [2,3-d]imidazole-5(4H)-thione monohydrate, C16H21- BrN2OsS.H20, Mr----451.3, orthorhombic, P21212 l, a = 6.073 (3), b = 15.977 (8), c = 19.213 (9) A, V= 1864 (2) A 3, Z = 4, D m = 1.62 (1), D x-- 1.61 Mg m -a, 2(Mo Ka) = 0.7107 A, g= 2.32 mm -1, F(000) = 928, room temperature, final R = 0.080 for 2147 observed reflexions. The sugar ring adopts the 4E conformation and the dihedral angle in the bicyclic system is 115.0 (3) °. A three-dimensional network of hydrogen bonds links the molecules to stabilize the crystal structure. The lattice energy was computed in the atom-atom approach using van der Waals potential functions. These calculations account satisfactorily for all the features of the crystal packing, including rotation about selected bonds in the molecule
Cite: Conde Amiano, C.F., Millán, M., Conde Amiano, A. y Márquez, R. (1985). X-ray Structure and Molecular-Packing Analysis of l'-(p-Bromophenyl)-3'-ethyl- 1 ',3 ',4',5 '-tetrahy dro- 1,2-dideo xy-D-glycero-ot-D-galacto-heptofuranoso[ 2, l-d]imidazole- 2'-thione Monohydrate. Acta crystallographica. Section C, Crystal structure communications, 41 (NOV), 1658-1662.
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URI: http://hdl.handle.net/11441/67628

DOI: 10.1107/S0108270185008939

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