CRYSTAL-STRUCTURE AND QUANTUM-CHEMICAL STUDY OF THE 3-BENZYLOXYCARBONYL-1,3-THIAZOLIDINE-2-THIONE

The title compound was synthesized by reaction of benzyloxycarbonyl-ch loride and 1, 3-thiazolidine-2-thione in the presence of Et3N. The cry stal structure was determined by X-ray diffraction technique. The crys tal is triclinic, space group P (1) over bar with a = 0. 627 4(2) nm, b=0.734 0(3) nm , c=1. 297 6(4) nm; alpha=100. 73(3)degrees, beta=94. 53(3)degrees, gamma=103.28(3)degrees, V= 0.566 7(3) nm(3), Z=2. The C= O and C=O groups in the molecule are located in the same sides of C(4) -N-C(1) bonds with cis configuration. The electronic structure, the di stribution of calculated net charges and bond orders, and the nature o f the near frontier orbital were studied by PM3 molecular orbital meth od.