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

作者：Caliskan Nezihe^*; Guntepe Feyizan; Yuksektepe Cigdem; Cukurovali Alaaddin; Buyukgungor Orhan

来源：Crystallography Reports, 2010, 55(7): 1183-1187.

DOI：10.1134/S1063774510070138

• X-ray structure determination
• DFT calculation
• B3LYP
• IR spectra
• NMR spectra

The title compound C(18)H(21)ClN(2)SO crystallizes with Z = 4 in space group P2(1)/c. The structure of the title compound was characterized by (1)H-NMR, (13)C-NMR, IR and single crystal diffraction. There are an intermolecular N-HaEuro broken vertical bar O hydrogen bond and a C-HaEuro broken vertical bar pi 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.

• 出版日期2010-12