Information card for entry 2218015

Structure parameters

• Chemical name: 6-Amino-3-methyl-4-(4-nitrophenyl)-1-phenylpyrazolo[3,4-<i>b</i>]pyridine- 5-carbonitrile
• Formula: C20 H14 N6 O2
• Calculated formula: C20 H14 N6 O2
• SMILES: c1(c2c(c(c(nc2n(c2ccccc2)n1)N)C#N)c1ccc(cc1)N(=O)=O)C
• Title of publication: 6-Amino-3-methyl-4-(4-nitrophenyl)-1-phenylpyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile
• Authors of publication: Zhang, Xin-Ying; Li, Xiao-Yan; Wang, Xia; Fan, Xue-Sen; Qu, Gui-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o689
• a: 16.47 ± 0.011 Å
• b: 9.742 ± 0.007 Å
• c: 23.46 ± 0.02 Å
• α: 90°
• β: 105.857 ± 0.008°
• γ: 90°
• Cell volume: 3621 ± 5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No