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
Karim Chkirate
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
Xiaodong Zhang
Department of Chemistry, Tulane University, New Orleans, LA 70118, USA
Mohsine Driowya
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
Khalid Bougrin
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
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.
