2-((3-(4-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)benzo[d]isothiazol-3(2H)-one1,1-dioxide

In this work, a novel compound N-(3-(4-methoxyphenyl)isoxazolin-5-yl)methylsaccharin has been synthesized. The molecular structure of the compound was determined using various spectroscopic techniques and confirmed by a single-crystal X-ray diffraction analysis. In the single crystal, C–H…O hydrogen bonds between neighboring molecules form chains along the a-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H…H (35.7%), H…O/O…H (33.7%), and H…C/C…H (13%) interactions. The optimized structure calculated using density functional theory at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap is 4.9266 eV.