Information card for entry 2311919

Structure parameters

• Chemical name: 5-[Benzyl(methyl)amino]-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C19 H19 N3 O
• Calculated formula: C19 H19 N3 O
• SMILES: n1(nc(c(c1N(C)Cc1ccccc1)C=O)C)c1ccccc1
• Title of publication: Reduced 3,4'-bipyrazoles from a simple pyrazole precursor: synthetic sequence, molecular structures and supramolecular assembly.
• Authors of publication: Cuartas, Viviana; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 784 - 790
• a: 7.811 ± 0.004 Å
• b: 17.951 ± 0.009 Å
• c: 11.405 ± 0.006 Å
• α: 90°
• β: 92.36 ± 0.02°
• γ: 90°
• Cell volume: 1597.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No