X-Ray Diffraction and Vibrational Spectroscopic Study of 2-Chloro-Acetamide

Abstract

The title compound C <inf>18</inf> H <inf>21</inf> ClN <inf>2</inf> SO crystallizes with Z = 4 in space group P2 <inf>1</inf> /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-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. © 2010 Pleiades Publishing, Ltd.