Mokhi, L.; Chkirate, K.; Zhang, X.; Driowya, M.; Bougrin, K. (3-(4-Chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl Benzenesulfonate. Molbank2023, 2023, M1732.
Mokhi, L.; Chkirate, K.; Zhang, X.; Driowya, M.; Bougrin, K. (3-(4-Chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl Benzenesulfonate. Molbank 2023, 2023, M1732.
Mokhi, L.; Chkirate, K.; Zhang, X.; Driowya, M.; Bougrin, K. (3-(4-Chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl Benzenesulfonate. Molbank2023, 2023, M1732.
Mokhi, L.; Chkirate, K.; Zhang, X.; Driowya, M.; Bougrin, K. (3-(4-Chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl Benzenesulfonate. Molbank 2023, 2023, M1732.
Abstract
In this work, a novel single crystal (3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl benzenesulfonate has been synthetized via a one-pot sequential strategy under sonication. A single crystal X-ray diffraction analysis was reported. In the crystal, a layer structure is generated by C—H···O and C—H···N hydrogen bonds. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H···H (28.9%), H···O/O···H (26.7%) and H···C/C···H (15.8%) 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 4.6548 eV.
Chemistry and Materials Science, Organic Chemistry
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