Information card for entry 1546647

Structure parameters

• Chemical name: 1-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-1,3-benzodiazole
• Formula: C17 H15 N5
• Calculated formula: C17 H15 N5
• SMILES: n1(nnc(c1)Cn1cnc2ccccc12)Cc1ccccc1
• Title of publication: 1-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-1,3-benzodiazole
• Authors of publication: Sahbi, Azzeddine; Fichtali, Ismail; Mague, Joel T.; Ben-Tama, Abdeslem; El Hadrami, El Mestafa; Kandri Rodi, Youssef
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: x170944
• a: 5.3483 ± 0.0001 Å
• b: 14.1861 ± 0.0004 Å
• c: 19.1408 ± 0.0005 Å
• α: 90°
• β: 97.451 ± 0.001°
• γ: 90°
• Cell volume: 1439.98 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes