Crystal Structure, DFT Calculation, and Hirshfeld Surface Analysis of the 1-(Cyclohex-1-en-1-yl)-3-(prop-2-yn-1-yl)-1,3-dihydro-2H-benzimidazol-2-one

被引：4

作者：

Adardour, Mohamed ^{[1
]}

Ait Lahcen, Marouane ^{[1
]}

Hdoufane, Ismail ^{[1
]}

Alanazi, Mohammed M. ^{[2
]}

Loughzail, Mohamed ^{[1
]}

Mousser, Henia ^{[3
]}

Fleutot, Solenne ^{[4
]}

Francois, Michel ^{[4
]}

Cherqaoui, Driss ^{[1
,5
]}

Baouid, Abdesselam ^{[1
]}

机构：

[1] Cadi Ayyad Univ, Fac Sci Semlalia, Lab Mol Chem, BP 2390, Marrakech 40000, Morocco

[2] King Saud Univ, Coll Pharm, Dept Pharmaceut Chem, POB 2457, Riyadh 11451, Saudi Arabia

[3] Univ Freres Mentouri Constantine 1, Lab Physicochim Analyt & Cristallochim Mat, Organometall & Biomol, Constantine 25000, Algeria

[4] Univ Lorraine, Inst Jean Lamour, CNRS, IJL, F-54000 Nancy, France

[5] Mohammed VI Polytech Univ, Sustainable Mat Res Ctr SUSMAT RC, Benguerir 43150, Morocco

来源：

CRYSTALS | 2023年 / 13卷 / 12期

关键词：

benzimidazolone derivative; cyclohexenyl; X-ray diffraction; DFT; Hirshfeld surface; BENZIMIDAZOLE DERIVATIVES; BIOLOGICAL EVALUATION;

D O I：

10.3390/cryst13121661

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

In this paper, we describe the synthesis and structural characterization of the 1-(cyclohex-1-en-1-yl)-3-(prop-2-yn-1-yl)-1,3-dihydro-2H-benzimidazol-2-one (2) via IR, NMR (H-1 and C-13), and HRMS. The crystal structure of the isolated organic compound 2 was confirmed through single-crystal X-ray diffraction analysis. The experimental results regarding the molecular geometry and intermolecular interactions within the crystal are in accordance with the DFT calculations and Hirshfeld surface analysis.

引用

页数：15

共 50 条

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