Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of (2Z)-4-benzyl-2-(2,4-di-chloro-benzyl-idene)-2H-1,4-benzo-thia-zin-3(4H)-one.

ABSTRACT: The title compound, C22H15Cl2NOS, contains 1,4-benzo-thia-zine and 2,4-di--chloro-benzyl-idene units, where the di-hydro-thia-zine ring adopts a screw-boat conformation. In the crystal, inter-molecular C-HBnz⋯OThz (Bnz = benzene and Thz = thia-zine) hydrogen bonds form corrugated chains extending along the b-axis direction which are connected into layers parallel to the bc plane by inter-molecular C-HMethy⋯SThz (Methy = methyl-ene) hydrogen bonds, en-closing R 4 4(22) ring motifs. Offset π-stacking inter-actions between 2,4-di--chloro-phenyl rings [centroid-centroid = 3.7701 (8) Å] and π-inter-actions which are associated by C-HBnz⋯π(ring) and C-HDchlphy⋯π(ring) (Dchlphy = 2,4-di-chloro-phen-yl) inter-actions may be effective in the stabilization of the crystal structure. The Hirshfeld sur

SUBMITTER: Sebbar NK 

PROVIDER: S-EPMC6829709 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature