(3-(4-Chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl Benzenesulfonate

A novel single crystal of (3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl benzenesulfonate has been synthetized via a one-pot sequential strategy under sonication. The single crystal has been investigated using X-ray diffraction analysis. Hydrogen bonding between C-H center dot center dot center dot O and C-H center dot center dot center dot N produces a layer structure in the crystal. According to a Hirshfeld surface analysis, interactions H center dot center dot center dot H (28.9%), H center dot center dot center dot O/O center dot center dot center dot H (26.7%) and H center dot center dot center dot C/C center dot center dot center dot H (15.8%) make the largest contributions to crystal packing. The optimized structure and the solid-state structure that was obtained through experiments are compared using density functional theory at the B3LYP/6-311 G + (d,p) level. The computed energy difference between the lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) is 4.6548 eV.