Information card for entry 2018360

Structure parameters

• Chemical name: 6-Chloro-3-methyl-4-(4-methylphenyl)-1-phenyl- pyrazolo[3,4-<i>b</i>]pyridine-5-carbaldehyde
• Formula: C21 H16 Cl N3 O
• Calculated formula: C21 H16 Cl N3 O
• SMILES: n1(nc(c2c(c(c(nc12)Cl)C=O)c1ccc(cc1)C)C)c1ccccc1
• Title of publication: Hydrogen-bonded assembly in six closely related pyrazolo[3,4-<i>b</i>]pyridine derivatives; a simple chain, three types of chains of rings and a complex sheet structure
• Authors of publication: Quiroga, Jairo; Díaz, Yurina; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o12 - o18
• a: 8.2898 ± 0.0008 Å
• b: 9.9191 ± 0.0014 Å
• c: 10.3666 ± 0.001 Å
• α: 87.108 ± 0.011°
• β: 86.808 ± 0.008°
• γ: 85.088 ± 0.012°
• Cell volume: 847.08 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes