DOI: 10.3390/cryst13121661 ISSN: 2073-4352
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
Mohamed Adardour, Marouane Ait Lahcen, Ismail Hdoufane, Mohammed M. Alanazi, Mohamed Loughzail, Hénia Mousser, Solenne Fleutot, Michel François, Driss Cherqaoui, Abdesselam Baouid- Inorganic Chemistry
- Condensed Matter Physics
- General Materials Science
- General Chemical Engineering
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 (1H and 13C), 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.