Crystal Structure and Conformation Study of 4-N,N-Dimethylamine Benzaldehyde Thiosemicarbazone Derivative

Thiosemicarbazones are N-N-S donor ligands having the ability to bind metal ions and inhibit ribonucleoside reductase, an enzyme important for DNA synthesis of all the mammalian cells. One of the important phenyl thiosemicarbazones, the title compound, has been synthesized and its stereo projection was analyzed by crystallographic methods. The X-ray data of DABT are C10H14N4S; M.W=222.31, monoclinic, space group P21/n, a=5.677(7)angstrom, b=8.951(2)angstrom, c=22.773(4)angstrom, =93.51(5)degrees; V=1155.1(1)angstrom 3, Z=4, Dcal=1.278Mg/m3, (Cu K)=1.54184 angstrom, final R1 and wR2 are 0.0563 and 0.1407, respectively. The molecular packing can be viewed as a dimer held together by two N-H center dot center dot center dot S type intermolecular hydrogen bonds. In addition to van der Waals forces, C-H center dot center dot center dot N, N-H center dot center dot center dot S, C-H center dot center dot center dot S, and N-H center dot center dot center dot N types of inter- and intramolecular hydrogen bonds facilitate the molecules in crystal packing.