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Journal of Structural Chemistry

2012 year, number 5

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

S. Anitha1, J. Karthikeyan1, A. Nityananda shetty2
1 Department of Chemistry, Sathyabama University
2 Department of Chemistry, National Institute of Technology Karnataka
Keywords: phenyl thiosemicarbazone, thiosemicarbazone, p-[N, N-bis(2-chloroethyl)amino]benzaldehyde-4-phenyl thiosemicarbazone, spectral studies
Pages: 951-956


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/m3, V = 1978.2(6) Å3 with unit cell parameters a = 16.240(3) Å, b = 12.821(2) Å, c = 9.8543(16) Å, β = 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.