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

Hni, Brahim; Hamou Ahabchane, Noureddine; Ballo, Daouda; HÖKELEK, TUNCER; Mague, Joel; Essassi, El; Sebbar, Nada

doi:10.1107/s2056989026004664

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

Hni B., Hamou Ahabchane N., Ballo D., HÖKELEK T., Mague J. T., Essassi E. M., ...More

Acta Crystallographica Section E: Crystallographic Communications, vol.82, pp.665-669, 2026 (ESCI, Scopus)

Publication Type: Article / Article
Volume: 82
Publication Date: 2026
Doi Number: 10.1107/s2056989026004664
Journal Name: Acta Crystallographica Section E: Crystallographic Communications
Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
Page Numbers: pp.665-669
Keywords: 1,4-benzothiazin-3-one, C - H...π(ring), crystal structure, weak hydrogen-bonding
Hacettepe University Affiliated: Yes

Abstract

The thiazine ring in the title molecule, C23H19NOS, 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.