X-Ray diffraction and vibrational spectroscopic study of 2-chloro-N-{l_brace}4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl] -thiazol-2-yl{r_brace}-acetamide
- Ondokuz Mayis University, Department of Physics, Faculty of Arts and Sciences (Turkey)
- Cankiri Karatekin University, Department of Physics, Faculty of Science (Turkey)
- Firat University, Department of Chemistry, Faculty of Science (Turkey)
The title compound C{sub 18}H{sub 21}ClN{sub 2}SO crystallizes with Z = 4 in space group P2{sub 1}/c. The structure of the title compound was characterized by {sup 1}H-NMR, {sup 13}C-NMR, IR and single crystal diffraction. There are an intermolecular N-H-O hydrogen bond and a C-H-{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.
- OSTI ID:
- 22054048
- Journal Information:
- Crystallography Reports, Journal Name: Crystallography Reports Journal Issue: 7 Vol. 55; ISSN 1063-7745; ISSN CYSTE3
- Country of Publication:
- United States
- Language:
- English
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