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

  • Structure of Organic Compounds
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Abstract

The title compound C18H21ClN2SO crystallizes with Z = 4 in space group P21/c. The structure of the title compound was characterized by 1H-NMR, 13C-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.

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Authors and Affiliations

  1. Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University, 55139, Kurupelit, Samsun, Turkey

    Nezihe Çalişkan, Feyizan Güntepe & Orhan Büyükgüngör

  2. Department of Physics, Faculty of Science, Cankiri Karatekin University, 18100, Ballica, Cankiri, Turkey

    Çiǧdem Yüksektepe

  3. Department of Chemistry, Faculty of Science, Firat University, 23169, Elaziǧ, Turkey

    Alaaddin Çukurovalı

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  1. Nezihe Çalişkan
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  2. Feyizan Güntepe
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  3. Çiǧdem Yüksektepe
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  4. Alaaddin Çukurovalı
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  5. Orhan Büyükgüngör
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Correspondence to Nezihe Çalişkan.

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Çalişkan, N., Güntepe, F., Yüksektepe, Ç. et al. X-Ray diffraction and vibrational spectroscopic study of 2-chloro-N-{4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]-thiazol-2-yl}-acetamide. Crystallogr. Rep. 55, 1183–1187 (2010). https://doi.org/10.1134/S1063774510070138

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  • DOI: https://doi.org/10.1134/S1063774510070138

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