Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1-methyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1-methyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

In the title molecule, C11H10N2O, the dihydrobenzimidazol-2-one moiety is essentially planar, with the prop-2-yn-1-yl substituent rotated well out of this plane. In the crystal, C—HMthy...π(ring) interactions and C—HProp...ODhyr (Mthy = methyl, Prop = prop-2-yn-1-yl and Dhyr = dihydro) hydrogen bond...

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Bibliographic Details
Main Authors: Asmaa Saber, Mohamed Srhir, Tuncer Hökelek, Joel T. Mague, Noureddine Hamou Ahabchane, Nada Kheira Sebbar, El Mokhtar Essassi
Format: Article
Language:English
Published: International Union of Crystallography 2019-12-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
benzimidazol-2-one
hydrogen bond
c—h...π(ring) interaction
π-stacking
hirshfeld surface
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989019015779

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http://scripts.iucr.org/cgi-bin/paper?S2056989019015779

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