title: 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.
authors.forename: Nawel
authors.initials: N
authors.lastname: Khelloul
authors.forename: Khaled
authors.initials: K
authors.lastname: Toubal
authors.forename: Nadia
authors.initials: N
authors.lastname: Benhalima
authors.forename: Rachida
authors.initials: R
authors.lastname: Rahmani
authors.forename: Abdelkader
authors.initials: A
authors.lastname: Chouaih
authors.forename: Ayada
authors.initials: A
authors.lastname: Djafri
authors.forename: Fodil
authors.initials: F
authors.lastname: Hamzaoui