Information card for entry 4034951

Structure parameters

• Chemical name: 1-benzyl-4-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-1H-1,2,3-triazole
• Formula: C19 H17 N5
• Calculated formula: C19 H17 N5
• SMILES: n1(nnc(c1)c1n(nc(c1)c1ccccc1)C)Cc1ccccc1
• Title of publication: De Novo Ring-Forming Consecutive Four-Component Syntheses of 4-Pyrazolyl-1,2,3-triazoles from (Triisopropylsilyl)butadiyne as a C4 Building Block.
• Authors of publication: Niesobski, Patrik; Klukas, Fabian; Berens, Henning; Makhloufi, Gamall; Janiak, Christoph; Müller, Thomas J J
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4851 - 4858
• a: 9.377 ± 0.002 Å
• b: 16.459 ± 0.004 Å
• c: 10.573 ± 0.003 Å
• α: 90°
• β: 105.379 ± 0.006°
• γ: 90°
• Cell volume: 1573.4 ± 0.7 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: 0.0756
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No