Information card for entry 2023127

Structure parameters

• Chemical name: 1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3-(prop-1-en-2-yl)-1<i>H</i>-benzimidazol-2-one
• Formula: C17 H21 N5 O
• Calculated formula: C17 H21 N5 O
• SMILES: c12N(C(=O)N(c1cccc2)Cc1nnn(c1)CCCC)C(=C)C
• Title of publication: Crystal structure, Hirshfeld surface analysis, calculations of intermolecular interaction energies and energy frameworks and the DFT-optimized molecular structure of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)methyl]-3-(prop-1-en-2-yl)-1H-benzimidazol-2-one
• Authors of publication: El Atrassi, Zakaria; Zouhair, Mustapha; Blacque, Olivier; Hökelek, Tuncer; Haoudi, Amal; 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: 6
• a: 5.7032 ± 0.0001 Å
• b: 24.2184 ± 0.0005 Å
• c: 11.8683 ± 0.0002 Å
• α: 90°
• β: 91.312 ± 0.002°
• γ: 90°
• Cell volume: 1638.85 ± 0.05 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: 0.0409
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No