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

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

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 diff...

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Veröffentlicht in:Crystals (Basel) 2023-12, Vol.13 (12), p.1661
Hauptverfasser: Adardour, Mohamed, Ait Lahcen, Marouane, Hdoufane, Ismail, Alanazi, Mohammed, Loughzail, Mohamed, Bouzidi Mousser, Henia, Fleutot, Solenne, François, Michel, Cherqaoui, Driss, Baouid, Abdesselam
Format: Artikel
Sprache:eng
Schlagworte:
benzimidazolone derivative
Chemical Sciences
Cristallography
Crystal structure
cyclohexenyl
DFT
Geometry
Hirshfeld surface
Hydrogen bonds
Mathematical analysis
NMR
Nuclear magnetic resonance
or physical chemistry
Organic chemistry
Organic compounds
Single crystals
Structural analysis
Surface analysis (chemical)
Theoretical and
X-ray diffraction
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Zusammenfassung: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.
ISSN:2073-4352
2073-4352
DOI:10.3390/cryst13121661