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2-((3-(4-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)benzo[d]isothiazol-3(2H)-one1,1-dioxide.

Authors :
El Mahmoudi, Ayoub
Chkirate, Karim
Tachallait, Hamza
Van Meervelt, Luc
Bougrin, Khalid
Source :
Molbank; Dec2022, Vol. 2022 Issue 4, pM1488, 12p
Publication Year :
2022

Abstract

In this work, a novel compound N-(3-(4-methoxyphenyl)isoxazolin-5-yl)methylsaccharin has been synthesized. The molecular structure of the compound was determined using various spectroscopic techniques and confirmed by a single-crystal X-ray diffraction analysis. In the single crystal, C–H...O hydrogen bonds between neighboring molecules form chains along the a-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (35.7%), H...O/O...H (33.7%), and H...C/C...H (13%) 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 4.9266 eV. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
14228599
Volume :
2022
Issue :
4
Database :
Complementary Index
Journal :
Molbank
Publication Type :
Academic Journal
Accession number :
161037585
Full Text :
https://doi.org/10.3390/M1488