Preprint Short Note Version 1 Preserved in Portico This version is not peer-reviewed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

Comments (0)

We encourage comments and feedback from a broad range of readers. See criteria for comments and our Diversity statement.

Leave a public comment
Send a private comment to the author(s)
* All users must log in before leaving a comment
Views 0
Downloads 0
Comments 0


×
Alerts
Notify me about updates to this article or when a peer-reviewed version is published.
We use cookies on our website to ensure you get the best experience.
Read more about our cookies here.