Information card for entry 2241911

Structure parameters

• Chemical name: 5-Butylamino-3-methyl-1-(pyridin-2-yl)-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C14 H18 N4 O
• Calculated formula: C14 H18 N4 O
• SMILES: n1(nc(c(c1NCCCC)C=O)C)c1ccccn1
• Title of publication: Crystal structure of 5-butylamino-3-methyl-1-(pyridin-2-yl)-1<i>H</i>-pyrazole-4-carbaldehyde obtained from a microwave-assisted reaction using caesium carbonate as catalyst
• Authors of publication: Macías, Mario A.; Orrego-Hernández, Jessica; Portilla, Jaime
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1672 - 1674
• a: 9.2854 ± 0.0002 Å
• b: 7.59144 ± 0.00018 Å
• c: 19.4452 ± 0.0005 Å
• α: 90°
• β: 102.818 ± 0.003°
• γ: 90°
• Cell volume: 1336.53 ± 0.06 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: 0.0428
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes