Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Thiazolidin-4-one derivative: (Z)-5-(4-Chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one

摘要

The title compound (Z)-5-(4-chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one (CBBTZ) was characterized by X-ray single crystal diffraction, H-1 NMR and C-13 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)degrees indicating that the structure is non planar. The molecule exhibits intraand intermolecular contacts of type C-H center dot center dot center dot O, C-H center dot center dot center dot S and C-H center dot center dot center dot Cl. The intercontacts in the crystal structure are explored using Hirshfeld surfaces analysis method.