Structural and vibrational study on N-(biphenyl-2-thiocarbamoyl)-4-phenylcarboxamide

A new thiourea derivative, N-(biphenyl-2-thiocarbamoyl)-4-phenylcarboxamide, is synthesized and characterized by elemental analysis, FTIR, NMR and the single crystal X-ray diffraction study. The title compound crystallizes with two molecules in the asymmetric unit. The dihedral angle between the two aromatic rings in the biphenyl unit is 47.9(2) and 56.52(19)°, respectively, for the two molecules in the asymmetric unit. The molecular conformation is stabilized by intramolecular NH⋯O hydrogen bond. The crystal packing shows that the molecules form centrosymmetric dimers connected by NH⋯S hydrogen bonds. The vibrational properties have been studied by FTIR and FT-Raman spectroscopy along with quantum chemical calculations at the B3LYP/6-311 + G* level of approximation. The main normal modes related with the thioamide bands are discussed.