(3-(4-Chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl Benzenesulfonate-Reference-Cited by-同舟云学术

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

Published:2023-09-22 Issue:4 Volume:2023 Page:M1732
ISSN:1422-8599
Container-title:Molbank
language:en
Short-container-title:Molbank

Author:

Mokhi Loubna¹,Chkirate Karim²^ORCID,Zhang Xiaodong³^ORCID,Driowya Mohsine¹⁴^ORCID,Bougrin Khalid¹⁵^ORCID

Affiliation:

1. Equipe de Chimie des Plantes et de Synthèse Organique et Bioorganique, URAC 23, Faculty of Science, B.P. 1014, Geophysics, Natural Patrimony and Green Chemistry (GEOPAC) Research Center, Mohammed V University in Rabat, Rabat 10010, Morocco

2. Laboratory of Heterocyclic Organic Chemistry, URAC 21, Pharmacochemistry Competence Center, Av. Ibn Battouta, B.P. 1014, Faculty of Sciences, Mohammed V University in Rabat, Rabat 10010, Morocco

3. Department of Chemistry, Tulane University, New Orleans, LA 70118, USA

4. Higher School of Technology, Sultan Moulay Slimane University, B.P. 170, Khenifra 54006, Morocco

5. Chemical & Biochemical Sciences Green-Process Engineering (CBS), Mohammed VI Polytechnic University, Lot 660, Hay Moulay Rachid, Ben Guerir 43150, Morocco

Abstract

A novel single crystal of (3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl benzenesulfonate has been synthetized via a one-pot sequential strategy under sonication. The single crystal has been investigated using X-ray diffraction analysis. Hydrogen bonding between C–H···O and C–H···N produces a layer structure in the crystal. According to a Hirshfeld surface analysis, interactions H···H (28.9%), H···O/O···H (26.7%) and H···C/C···H (15.8%) make the largest contributions to crystal packing. The optimized structure and the solid-state structure that was obtained through experiments are compared using density functional theory at the B3LYP/6-311 G + (d,p) level. The computed energy difference between the lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) is 4.6548 eV.

Publisher

MDPI AG

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry

Link

https://www.mdpi.com/1422-8599/2023/4/M1732/pdf

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