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Crystal structure, Hirshfeld surface analysis and inter­action energy calculation of 1-decyl-2,3-di­hydro-1H-benzimidazol-2-one

  • Younesse Ait Elmachkouri
  • , Asmaa Saber
  • , Ezaddine Irrou
  • , Bushra Amer
  • , Joel T. Mague
  • , Tuncer Hokelek
  • , Mohamed Labd Taha
  • , Nada Kheira Sebbar
  • , El Mokhtar Essassi

Araştırma sonucu: Dergiye katkıMakalebilirkişi

4 Alıntılar (Scopus)

Özet

The title mol­ecule, C17H26N2O, adopts an L-shaped conformation, with the straight n-decyl chain positioned nearly perpendicular to the di­hydro­benzimidazole moiety. The di­hydro­benzimidazole portion is not quite planar as there is a dihedral angle of 1.20 (6)° between the constituent planes. In the crystal, N-H⋯O hydrogen bonds form inversion dimers, which are connected into the three-dimensional structure by C-H⋯O hydrogen bonds and C-H⋯π(ring) inter­actions. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (75.9%), H⋯C/C⋯H (12.5%) and H⋯O/O⋯H (7.0%) inter­actions. Based on computational chemistry using the CE-B3LYP/6-31 G(d,p) energy model, C-H⋯O hydrogen bond energies are-74.9 (for N-H⋯O) and-42.7 (for C-H⋯O) kJ mol-1.

Orijinal dilİngilizce
Sayfa (başlangıç-bitiş)559-563
Sayfa sayısı5
DergiActa Crystallographica Section E: Crystallographic Communications
Hacim77
DOI'lar
Yayın durumuYayınlandı - 1 May 2021

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