Synthesis and molecular structure of N-[3-(p-bromophenyl)-1,2,4-oxadiazol-5-yl]methylphthalimide.: III.

The synthesis, spectroscopic studies and crystal structure of the title compound is described. The crystallographic studies showed that the p-bromophenyl group is very nearly coplanar with the 1,2,4-oxadiazole ring. The nearly planar phthalimide group makes an angle of about 98 degrees with the bromophenyloxadiazole plane. Semi-empirical (AM1) and ab initio (STO-3G, 6-31G) molecular orbital calculations have been carried out for this compound and a comparison of bond angles, bond lengths and torsion angles has been made with the experimental values, which are remarkably close to each other. This compound crystallizes in the monoclinic space group P2(1)/c with a = 13.6299(2), b = 13.9836(2), c = 8.4817(2) Angstrom, beta = 101.9070(10)degrees, V = 1581.79(5) Angstrom(3), and Z = 4.