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, A. Baouid
Abstract
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.
Topics & Concepts
Crystal structureIntermolecular forceCrystallographyCrystal (programming language)ChemistryDiffractionSingle crystalCharacterization (materials science)MoleculeStereochemistryMaterials sciencePhysicsNanotechnologyOrganic chemistryProgramming languageComputer scienceOpticsSynthesis and biological activityMulticomponent Synthesis of HeterocyclesPhenothiazines and Benzothiazines Synthesis and Activities