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-2<em>H</em>-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-2<em>H</em>-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 (<b>2</b>) via IR, NMR (<sup>1</sup>H and <sup>13</sup>C), and HRMS. The crystal structure of the isolated o...

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Main Authors: Mohamed Adardour, Marouane Ait Lahcen, Ismail Hdoufane, Mohammed M. Alanazi, Mohamed Loughzail, Henia Bouzidi Mousser, Solenne Fleutot, Michel François, Driss Cherqaoui, Abdesselam Baouid
Format: Article
Language:English
Published: MDPI AG 2023-12-01
Series:Crystals
Subjects:
benzimidazolone derivative
cyclohexenyl
X-ray diffraction
DFT
Hirshfeld surface
Online Access:https://www.mdpi.com/2073-4352/13/12/1661
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Summary: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 (<b>2</b>) via IR, NMR (<sup>1</sup>H and <sup>13</sup>C), and HRMS. The crystal structure of the isolated organic compound <b>2</b> 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

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