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

被引：0
|
作者：
Mokhi, Loubna [1 ]
Chkirate, Karim [2 ]
Zhang, Xiaodong [3 ]
Driowya, Mohsine [1 ,4 ]
Bougrin, Khalid [1 ,5 ]
机构：
[1] Mohammed V Univ Rabat, Nat Patrimony & Green Chem GEOPAC Res Ctr, Equipe Chim Plantes Synth Organ Bioorgan, Fac Sci,URAC 23, BP 1014, Rabat 10010, Morocco
[2] Mohammed V Univ Rabat, Fac Sci, Pharmacochem Competence Ctr, Lab Heterocycl Organ Chem,URAC 21, Ave Ibn Battouta,BP 1014, Rabat 10010, Morocco
[3] Tulane Univ, Dept Chem, New Orleans, LA 70118 USA
[4] Sultan Moulay Slimane Univ, Higher Sch Technol, BP 170, Khenifra 54006, Morocco
[5] Mohammed VI Polytech Univ, Chem & Biochem Sci Green Proc Engn CBS, Lot 660, Ben Guerir 43150, Morocco
来源：
MOLBANK | 2023年 / 2023卷 / 04期
关键词：
green strategy; one-pot reaction; isoxazoline sulfonate; ultrasound cavitation; X-ray analysis; hydrogen bond; Hirshfeld surface; DFT; ISOXAZOLINE DERIVATIVES; CRYSTAL-STRUCTURE; AGENTS;
D O I：
10.3390/M1732
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
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 center dot center dot center dot O and C-H center dot center dot center dot N produces a layer structure in the crystal. According to a Hirshfeld surface analysis, interactions H center dot center dot center dot H (28.9%), H center dot center dot center dot O/O center dot center dot center dot H (26.7%) and H center dot center dot center dot C/C center dot center dot center dot 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.
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页数：7
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