Crystal structure and Hirshfeld surface analysis of (E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinecarbothioamide dimethyl sulfoxide monosolvate

Abstract

The molecule of the title Schiff base, C 8 H 8 BrN 3 OSÁC 2 H 6 OS, which crystallizes as a dimethyl sulfoxide (DMSO) monosolvate, displays an E configuration with respect to the C N bond, with a dihedral angle of 14.54 (11) between the benzene ring and the mean plane of the N-N-C(N) S unit. In the crystal, molecules are linked by N-HÁ Á ÁO hydrogen bonds, forming chains propagating along the b-axis direction. Within the chains there are R 2 3 (11) ring motifs, which are reinforced by C-HÁ Á ÁO DMSO hydrogen bonds enclosing secondary R 1 2 (6) and R 2 3 (9) loops. The chains are linked by O-H hydroxyl Á Á ÁS hydrogen bonds, forming layers parallel to (011). Inversion-related layers are linked by short BrÁ Á ÁBr interactions [3.5585 (5) Å ], forming slabs parallel to (011). The intermolecular interactions have been investigated using Hirshfeld surface studies and two-dimensional fingerprint plots. The crystal structure of the unsolvated form of the title compound has been reported previously [Kargar et al. (2010). Acta Cryst. E66, o2999], and its solid-state structure is compared with that of the title solvated form.

New bis hydrazone: Synthesis, X-ray crystal structure, DFT computations, conformational study and in silico study of the inhibition activity of SARS-CoV-2

“…4 , Supplementary Information). All the results realized herein are similar to those found in the previous studies [33] , [34] , [35] .…”