M. D. Estrada, A. Conde, R. Márquez
Jun 15, 1987
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Journal
Acta Crystallographica Section C-crystal Structure Communications
Abstract
1-(4-Bromophenyl)-3-ethyl-(3,5,6,7-tetra-Oacetyl1,2-dideoxy-D-glycero-fl-D-talo-heptofuranoso)* IUPAC name: 1-{6-acetoxy-3-bromophenyl-2-thioxo-2,3,3a,5,6,6a-tetrahydro1H-furo[2,3-d]imidazol-5-yl }propane1,2,3-triyl triacetate. [2,1-d]imidazolidine-2-thione, C24H29BrN209S , M r-601.46, orthorhombic, P212~21, a = 15-634 (3), b 22.749 (6), c = 7.714 (2) A, V = 2743 (1) A 3, Z = 4, D x = 1.46 Mg m -3, 2(Mo Ka) = 0.7107 A , /t = 1.60 mm -~, F ( 0 0 0 ) 1240, room temperature, final wR --0.052 for 1643 observed reflexions. 0108-2701/87/061134-05501.50 © 1987 International Union of Crystallography M. D. ESTRADA, A. CONDE AND R. M/~RQUEZ 1135 The sugar ring adopts the 4E conformation and the dihedral angle in the bicycle system is 71.5 (7) ° . The crystal cohesion is mainly due to van der Waals interactions but some C H . . . O intermolecular contacts should be considered as weak hydrogen bonds. The lattice energy was computed in the atom-atom approach using van der Waals potential functions. The Coulombic term makes an important contribution to the lattice energy but no significant changes in structural parameters are obtained from its con-