Crystal structure, Hirshfeld surface analysis and computational studies of thiazolidin-4-one derivative:(Z)-5-(4-chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one

Abstract

The title compound (Z)-5-(4-chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one (CBBTZ) was characterized by X-ray single crystal diffraction, 1H NMR and 13C NMR spectra. Theoretical investigations were carried out using HF and DFT levels of theory at 6-31G(d,p) basis set. The X-ray structure is compared with that computed. The calculated geometrical parameters are in good agreement with those determined by X-ray diffraction. The dihedral angle between the two benzene rings is 16.89(5)° indicating that the structure is non planar. The molecule exhibits intraand intermolecular contacts of type C–H···O, C–H···S and C–H···Cl. The intercontacts in the crystal structure are explored using Hirshfeld surfaces analysis method.