X-ray diffraction and vibrational spectroscopic study of 2-chloro-N-{4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]-thiazol-2-yl} -acetamide

摘要

The title compound C_(18)H_(21)ClN_2SO crystallizes with Z = 4 in space group P2_1/c. The structure of the title compound was characterized by ~1H-NMR, ~(13)C-NMR, IR and single crystal diffraction. There are an intermolecular N-H?O hydrogen bond and a C-H?π interactions in crystal packing. In addition to the molecular geometry and packing obtained from X-ray experiment, the molecular geometry and vibrational frequencies of the title compound in ground state have been calculated using density functional theory method DFT (B3LYP) with 6-31G (d, p) basis set. Calculated frequencies, bond lengths, angles and dihedral angles are in good agreement with the corresponding experimental data.