X-ray Structure and Molecular-Packing Analysis of a Glucofuranosoimidazolidine- 2-thione

Abstract

1-(4-Bromophenyl)-3-ethyl-(3,5,6-tri-Oacetyl- 1,2-dideoxy-~t-L-glucofuranoso)[2,1-d]imidazolidine- 2-thione,* C21H25BrN2OTS, M,= 529.40, orthorhombic, P2~2121, a= 12.056 (7), b= 22.420 (9), c =8.841 (2)A, V=2390(2) A3, z=4, Dm= 1.47 (2), D x = 1.47 Mg m -3, 2(Mo Ktx) = 0.7107 A, # = 1.82mm -1, F(000)= 1088, room temperature, final R = 0.070 for 1668 observed reflexions. The sugar ring adopts the 4E conformation and the imidazolidine ring is almost planar. The dihedral angle in the bicyclic system is 71.1 (4) °. The crystal cohesion is mainly due to van der Waals interactions. The lattice energy was computed in the atom:--atom approach using van der Waals potential functions and the calculations account satisfactorily for the features of the crystal packing.