Crystal structure, Hirshfeld surface, DFT and mol-ecular docking studies of 2-{4-[(E)-(4-acetylphen-yl)diazen-yl]phen-yl}-1-(5-bromo-thio-phen-2-yl)ethanone; a compound with bromine⋯oxygen-type contacts.

ABSTRACT: The title compound, C₁₉H₁₃BrN₂O₃S, a non-liquid crystal mol-ecule, crystallizes in the ortho-rhom-bic system, space group Pna2₁. The torsion angles associated with ester and azo groups are -177.0 (4)°, -anti-periplanar, and 179.0 (4)°, +anti-periplanar, respectively. The packing is consolidated by a weak C-Br⋯O=C contact, forming infinite chains running along the [001] direction. A Hirshfeld surface analysis revealed that the major contributions to the crystal surface are from H⋯H, C⋯H/H⋯C, O⋯H/H⋯O, Br⋯H/H⋯Br and S⋯H/H⋯S inter-actions. The computed three-dimensional energy inter-actions using the basis set B3LYP\631-G(d,p) show that E_dis (217.6 kJ mol^-1) is the major component in the structure. The D

SUBMITTER: Santhosh Kumar S 

PROVIDER: S-EPMC11789173 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature