Short Note
Version 1
Preserved in Portico This version is not peer-reviewed
(3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl Benzene-Sulfonate
Version 1
: Received: 5 September 2023 / Approved: 8 September 2023 / Online: 11 September 2023 (09:58:23 CEST)
A peer-reviewed article of this Preprint also exists.
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. 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.
Keywords
Green strategy; One-pot reaction; isoxazoline sulfonate; Ultrasound cavitation; X-ray single-crystal structure analysis; Hydrogen bond; Hirshfeld surface analysis; DFT calculation.
Subject
Chemistry and Materials Science, Organic Chemistry
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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