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

Authors :
Mokhi, Loubna
Chkirate, Karim
Zhang, Xiaodong
Driowya, Mohsine
Bougrin, Khalid
Source :
Molbank. Dec2023, Vol. 2023 Issue 4, pM1732. 7p.
Publication Year :
2023

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
14228599
Volume :
2023
Issue :
4
Database :
Academic Search Index
Journal :
Molbank
Publication Type :
Academic Journal
Accession number :
174465583
Full Text :
https://doi.org/10.3390/M1732