Synthesis, structure elucidation and computational analysis of a novel organic crystal: 2-bromo-3-(p-bromobenzenesulfonyl)-5,5-dimethyl -cyclohexanone

Abstract

The synthesized compound, 2-bromo-3-(p-bromobenzenesulfonyl)-5,5-dimethylcyclohexanone (3) was characterized through NMR spectroscopy and single-crystal X-ray diffraction analysis. The X-ray studies reveals that compound (3) is crystallized in a monoclinic lattice system with the space group:$P_{2_{1/c}}$. The structure of molecule as whole adopts a non-planar geometry with puckering environment. The hydrogen bonding interactions of the type CH…O were observed in the crystal packing of title compound (3). These interactions were recognized through computational approach by generating three-dimensional Hirshfeld surfaces with various properties and they are quantified by two-dimensional graphical tool viz. fingerprint analysis. Additionally, the stability and integrity of the crystal packing were assessed by calculating three-dimensional interaction energies using the HF/3-21G energy density model.