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.
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页数：15
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