Molecular structure and conformation study of p-[N,N-bis(2-Chloroethyl)amino] benzaldehyde-4-phenyl thiosemicarbazone

The crystal structure of p-N,N-bis(2-chloroethyl)amino]benzaldehyde-4-phenyl thiosemicarbazone(CEAB-4-PTSC) is described. The compound crystallizes in the monoclinic crystal system, P21/c space group, Z = 4, calculated density = 1.327 mg/cm³, V = 1978.2(6) ?³ with unit cell parameters a = 16.240(3) ?, b = 12.821(2) ?, c = 9.8543(16) ?, ?? = 105.382(6)°. The crystal structure reveals that the compound exists in the thione form and S1 and N2 are at trans-conformation to each other with respect to the N3-C12 bond. The packing of molecules in the crystal lattice is stabilized by intramolecular hydrogen bonds.