Thioacetanilide at 120 K

Acta Crystallogr C. 2008 Aug;64(Pt 8):o411-3. doi: 10.1107/S0108270108017940. Epub 2008 Jul 5.

Abstract

The title compound, C(8)H(9)NS, has four symmetry-independent molecules in the asymmetric unit. These molecules link into two independent infinite N-H...S hydrogen-bonded chains in the a-axis direction with graph-set notation C(2)(2)(8). The NH-CS group adopts a trans conformation and forms a dihedral angle of about 50 degrees with the phenyl ring. The intermolecular hydrogen-bond energy calculated by the density functional theory (DFT) method is -14.95 kJ mol(-1). The correlation between the IR spectrum of this compound and the hydrogen-bond energy is also discussed. This molecular system is of interest because of its biological function.

MeSH terms

  • Acetanilides / chemistry*
  • Crystallography, X-Ray
  • Hydrogen Bonding
  • Models, Molecular
  • Molecular Structure
  • Spectrophotometry, Infrared
  • Temperature*

Substances

  • Acetanilides
  • thioacetanilide