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