Abstract:
We report here the synthesis of (Z)-5-(4-nitrobenzyliden)-
3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one
(ARNO) compound. The crystal structure has been determined
by X-ray diffraction. The compound crystallizes in
the triclinic system with space group P 1 and cell parameters:
a = 9.1289(19),b = 9.3717(7), c = 12.136(3) A ° ,a = 102.133
(11) , b = 90.99(2) , c = 117.165(9) , V = 895.4(3) A ° 3
and Z = 2. The structure has been refined to a final R = 0.05
for 2591 observed reflections. The refined structure was
found to be significantly non planar. The molecule exhibits
intermolecular hydrogen bond of type C–H_O and
C–H_S. ab initio calculations were also were performed at
Hartree–Fock and density functional theory levels. The full
HF and DFT geometry optimization was carried out using
LANL2DZ, 6-31G* and B3LYP/6-31?G** basis sets. The
optimized geometry of the title compound was found to be
consistent structure determined by X-ray diffraction. The
minimumenergy of geometrical structure is obtained by using
level HF/LANL2DZ basis sets.
