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 dil | İngilizce |
|---|---|
| Sayfa (başlangıç-bitiş) | 559-563 |
| Sayfa sayısı | 5 |
| Dergi | Acta Crystallographica Section E: Crystallographic Communications |
| Hacim | 77 |
| DOI'lar | |
| Yayın durumu | Yayınlandı - 1 May 2021 |
Parmak izi
Crystal structure, Hirshfeld surface analysis and interaction energy calculation of 1-decyl-2,3-dihydro-1H-benzimidazol-2-one' araştırma başlıklarına git. Birlikte benzersiz bir parmak izi oluştururlar.Bundan alıntı yap
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