Crystal structure and Hirshfeld surface analysis of 1-benzyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one


Saber A., Sebbar N. K. , HÖKELEK T. , El Hafi M., Mague J. T. , Essassi E. M.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.74, ss.1842-1851, 2018 (ESCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 74
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1107/s2056989018016298
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Sayfa Sayıları: ss.1842-1851

Özet

The title compound, C17H14N2O, is built up from the planar benzodiazole unit linked to the benzyl and propynyl substituents. The substituents are rotated significantly out of the benzodiazole plane, where the benzyl group is inclined by 68.91 (7)degrees to the benzodiazole unit. In the crystal, the molecules are linked via intermolecular C-H-Bnzdzl center dot center dot center dot O and C-H-Bnzy center dot center dot center dot O (Bnzdzl = benzodiazole and Bnzy = benzyl) hydrogen bonds, enclosing R-4(4)(27) ring motifs, into a network consisting of rectangular layers parallel to the be plane which are also stacked along the a-axis direction being associated through C-H center dot center dot center dot pi (ring) interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot H (43.6%), H center dot center dot center dot C/C center dot center dot center dot H (42.0%) and H center dot center dot center dot O/O center dot center dot center dot H (8.9%) interactions.