Information card for entry 2243223

Structure parameters

• Chemical name: 1-Benzyl-3-[(1-benzyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one monohydrate
• Formula: C24 H23 N5 O2
• Calculated formula: C24 H23 N5 O2
• SMILES: O=C1N(c2c(N1Cc1ccccc1)cccc2)Cc1n(nnc1)Cc1ccccc1.O
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT studies of 1-benzyl-3-[(1-benzyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one monohydrate
• Authors of publication: Saber, Asmaa; Sebbar, Nada Kheira; Hökelek, Tuncer; Labd Taha, Mohamed; Mague, Joel T.; Hamou Ahabchane, Noureddine; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 95 - 101
• a: 9.0872 ± 0.0002 Å
• b: 21.1012 ± 0.0004 Å
• c: 11.7134 ± 0.0002 Å
• α: 90°
• β: 112.654 ± 0.001°
• γ: 90°
• Cell volume: 2072.77 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0682
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes