Crystal structures, Hirshfeld surface analysis and computational studies on two 2,3-dihydrobenzob1,4 thiazepine derivatives

The crystal structures, Hirshfeld surface analysis, and computational studies of (E)-2,2-dimethyl-4-(3-nitrostyryl)-2,3-dihydrobenzob1,4thiazepine(2) and (E)-2-(2-(2,2-dimethyl-2,3-dihydrobenzob1,4thiazepin-4-yl)vinyl)phenol (3) have been presented. Compound 2 crystallized in the monoclinic space group P21/c with 4 molecules in its unit cell whilst compound 3 crystallized in the triclinic space group P-1 with 2 molecules in its unit cell. A study of the compounds' Hirshfeld surfaces has been conducted to provide insight into their structural properties. A juxtaposition of the experimental and computed bond lengths and bond angles indicated good agreement among the bond length results with variable departures from amongst the bond angles.