Crystal structure and Hirshfeld surface analyses, interaction energy calculations and energy frameworks of ( <i>Z</i> )-4-benzyl-2-(4-methylbenzylidene)-2 <i>H</i> -[1,4]benzothiazin-3(4 <i>H</i> )-one

Abstract

The thiazine ring in the title molecule, C 23 H 19 NOS, exhibits a screw-boat conformation and is significantly folded along the S...N axis. In the extended structure, aided by C—H...π(ring) interactions, the molecules pack in wave-like layers parallel to the bc plane. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (50.3%) and H...C/C...H (35.9%) interactions. An evaluation of the electrostatic, dispersion and total energy frameworks in the crystal structure indicates that dispersion energy contribution dominates.