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Title: 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

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.
Authors:
;  [1] ;  [2] ;  [3] ;  [1]
  1. Ondokuz Mayis University, Department of Physics, Faculty of Arts and Sciences (Turkey)
  2. Cankiri Karatekin University, Department of Physics, Faculty of Science (Turkey)
  3. Firat University, Department of Chemistry, Faculty of Science (Turkey)
Publication Date:
OSTI Identifier:
22054048
Resource Type:
Journal Article
Resource Relation:
Journal Name: Crystallography Reports; Journal Volume: 55; Journal Issue: 7; Other Information: Copyright (c) 2010 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ACETAMIDE; BOND LENGTHS; DENSITY FUNCTIONAL METHOD; GROUND STATES; INTERACTIONS; MONOCLINIC LATTICES; MONOCRYSTALS; NUCLEAR MAGNETIC RESONANCE; PACKINGS; SPACE GROUPS; STOWING; X-RAY DIFFRACTION