Information card for entry 2023271

Structure parameters

• Chemical name: 1-[(1-Hexyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3-(1-methylethenyl)benzimidazol-2-one
• Formula: C19 H25 N5 O
• Calculated formula: C19 H25 N5 O
• Title of publication: Crystal structure, Hirshfeld surface analysis, and calculations of intermolecular interaction energies and energy frameworks of 1-[(1-hexyl-1H-1,2,3-triazol-4-yl)methyl]-3-(1-methylethenyl)-benzimidazol-2-one
• Authors of publication: El Atrassi, Zakaria; Benzekri, Zakaria; Blacque, Olivier; Hökelek, Tuncer; Mazzah, Ahmed; Cherkaoui, Hassan; Sebbar, Nada Kheira
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 1075 - 1080
• a: 5.782 ± 0.0003 Å
• b: 26.5057 ± 0.0014 Å
• c: 11.7704 ± 0.0005 Å
• α: 90°
• β: 90.407 ± 0.004°
• γ: 90°
• Cell volume: 1803.84 ± 0.15 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No