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

ABSTRACT: The title compound, C₂₄H₂₇Cl₂NOS, contains 1,4-benzo-thia-zine and 2,4-di-chloro-phenyl-methyl-idene units in which the di-hydro-thia-zine ring adopts a screw-boat conformation. In the crystal, inter-molecular C-H_Bnz⋯O_Thz (Bnz = benzene and Thz = thia-zine) hydrogen bonds form chains of mol-ecules extending along the a-axis direction, which are connected to their inversion-related counterparts by C-H_Bnz⋯Cl_Dchlphy (Dchlphy = 2,4-di-chloro-phen-yl) hydrogen bonds and C-H_Dchlphy⋯π (ring) inter-actions. These double chains are further linked by C-H_Dchlphy⋯O_Thz hydrogen bonds, forming stepped layers approximately parallel to (012). The Hirshfeld surface analysis of the crystal st

SUBMITTER: Hni B 

PROVIDER: S-EPMC7001846 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature