(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.

引用

页数：7

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