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

Abstract

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.

2-(N-allylsulfamoyl)-N-propylbenzamide

“…The structure of 4 was fully characterized by IR, 13 C, 1 H NMR, and LCMS spectra, and confirmed by single-crystal X-ray diffraction. Theoretical calculations, besides measuring the activity of molecules, give important information about many properties of these molecules [14]. Owing to the wide range of applications mentioned above, the title compound 2-(N-allylsulfamoyl)-N-propylbenzamide was synthesized and characterized spectroscopically.…”

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

“…Subsequently, in the second step, the alkene sulfonate (3) reacted with p-chlorobenzaldoxime (4) via 1,3-dipolar cycloaddition using NaCl as a precatalyst generated from the first step and oxone as a terminal oxidant to successfully generate the expected (3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl benzenesulfonate (5) as white crystals at a 85% yield (Scheme 1). In addition to evaluating a molecule's activity, theoretical calculations provide valuable knowledge on a variety of the molecule's characteristics [25]. With the development of technology, the calculation of results has become more precise and faster [25].…”

“…In addition to evaluating a molecule's activity, theoretical calculations provide valuable knowledge on a variety of the molecule's characteristics [25]. With the development of technology, the calculation of results has become more precise and faster [25].…”

“…In addition to evaluating a molecule's activity, theoretical calculations provide valuable knowledge on a variety of the molecule's characteristics [25]. With the development of technology, the calculation of results has become more precise and faster [25]. Considering the variety of uses mentioned above, the title compound [3-(4-chlorophenyl)-4,5dihydroisoxazol-5-yl]methyl benzenesulfonate was prepared and identified spectroscopically.…”