Information card for entry 2017269

Structure parameters

• Chemical name: 4-(2-Fluorophenyl)-6-(1<i>H</i>-indol-1-yl)-3-methyl-1-phenyl-1<i>H</i>- pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile
• Formula: C28 H18 F N5
• Calculated formula: C28 H18 F N5
• SMILES: n1(nc(c2c(c(c(nc12)c1c[nH]c2c1cccc2)C#N)c1c(F)cccc1)C)c1ccccc1
• Title of publication: 4-(2-Fluorophenyl)-6-(1<i>H</i>-indol-1-yl)-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitrile: a chain of rings built from N—H···N, C—H···N and C—H···π(arene) hydrogen bonds
• Authors of publication: Quiroga, Jairo; Sánchez, Ana; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o374 - o376
• a: 24.155 ± 0.003 Å
• b: 10.583 ± 0.0007 Å
• c: 18.712 ± 0.003 Å
• α: 90°
• β: 105.743 ± 0.01°
• γ: 90°
• Cell volume: 4604 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.113
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes