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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2023-12-01
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| author | Mohamed Adardour Marouane Ait Lahcen Ismail Hdoufane Mohammed M. Alanazi Mohamed Loughzail Henia Bouzidi Mousser Solenne Fleutot Michel François Driss Cherqaoui Abdesselam Baouid |
| author_facet | Mohamed Adardour Marouane Ait Lahcen Ismail Hdoufane Mohammed M. Alanazi Mohamed Loughzail Henia Bouzidi Mousser Solenne Fleutot Michel François Driss Cherqaoui Abdesselam Baouid |
| author_sort | Mohamed Adardour |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-325aecba23834f639dd93175167704af |
| institution | Kabale University |
| issn | 2073-4352 |
| language | English |
| publishDate | 2023-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj-art-325aecba23834f639dd93175167704af2025-01-14T01:27:45ZengMDPI AGCrystals2073-43522023-12-011312166110.3390/cryst13121661Crystal 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-oneMohamed Adardour0Marouane Ait Lahcen1Ismail Hdoufane2Mohammed M. Alanazi3Mohamed Loughzail4Henia Bouzidi Mousser5Solenne Fleutot6Michel François7Driss Cherqaoui8Abdesselam Baouid9Laboratory of Molecular Chemistry, Faculty of Sciences Semlalia, BP 2390, Cadi Ayyad University, Marrakech 40000, MoroccoLaboratory of Molecular Chemistry, Faculty of Sciences Semlalia, BP 2390, Cadi Ayyad University, Marrakech 40000, MoroccoLaboratory of Molecular Chemistry, Faculty of Sciences Semlalia, BP 2390, Cadi Ayyad University, Marrakech 40000, MoroccoDepartment of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi ArabiaLaboratory of Molecular Chemistry, Faculty of Sciences Semlalia, BP 2390, Cadi Ayyad University, Marrakech 40000, MoroccoLaboratoire Didactique des Sciences Physiques, Chimiques et Applications, Ecole Normale Supérieure Assia Djebar de Constantine pôle Universitaire Ali Mendjeli, Constantine 25016, AlgeriaInstitut Jean Lamour, Université de Lorraine, CNRS, IJL, F-54000 Nancy, FranceInstitut Jean Lamour, Université de Lorraine, CNRS, IJL, F-54000 Nancy, FranceLaboratory of Molecular Chemistry, Faculty of Sciences Semlalia, BP 2390, Cadi Ayyad University, Marrakech 40000, MoroccoLaboratory of Molecular Chemistry, Faculty of Sciences Semlalia, BP 2390, Cadi Ayyad University, Marrakech 40000, MoroccoIn 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.https://www.mdpi.com/2073-4352/13/12/1661benzimidazolone derivativecyclohexenylX-ray diffractionDFTHirshfeld surface |
| spellingShingle | Mohamed Adardour Marouane Ait Lahcen Ismail Hdoufane Mohammed M. Alanazi Mohamed Loughzail Henia Bouzidi Mousser Solenne Fleutot Michel François Driss Cherqaoui Abdesselam Baouid 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 Crystals benzimidazolone derivative cyclohexenyl X-ray diffraction DFT Hirshfeld surface |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | benzimidazolone derivative cyclohexenyl X-ray diffraction DFT Hirshfeld surface |
| url | https://www.mdpi.com/2073-4352/13/12/1661 |
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