Synthesis and Crystal Structure of a Compound with Two Conformational Isomers: N-(2-methylbenzoyl)-N '-(4-nitrophenyl)thiourea

摘要

The single crystal of the title compound (C15H13N3O3S) with two conformational isomers was obtained from the solution of the title compound dissolved in the N,N-dimethylformamide (DMF) by slow evaporation at room temperature. The crystal is triclinic, space group P-1 with a = 10.418(2), b = 10.758(2), c = 14.494(3) angstrom, alpha = 71.07(3), beta = 81.56(3), gamma = 85.61(3)degrees, V = 1519.2(5) angstrom(3), Z = 2, C30H26N6O6S2, D-c = 1.379 g/cm(3), mu(MoK alpha) = 0.229 mm(-1), S = 0.994, F(000) = 656, R = 0.0688 and wR = 0.1695. In the unit cell, there are two independent molecules having only slightly different bond lengths and angles, but the corresponding dihedral angles of the two molecules are different. Intermolecular N-H center dot center dot center dot S and N-H center dot center dot center dot O hydrogen bonds forming R-2(2)(8) and R-2(2)(12) rings, respectively, link the molecules into ribbons.