Information card for entry 2015944

Structure parameters

• Chemical name: 6-(1H-indol-3-yl)-3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-1H- pyrazolo[3,4-b]pyridine-5-carbonitrile
• Formula: C31 H25 N5 O3
• Calculated formula: C31 H25 N5 O3
• SMILES: n1(c2ccccc2)nc(C)c2c(c3cc(OC)c(OC)c(OC)c3)c(C#N)c(c3c[nH]c4ccccc34)nc12
• Title of publication: Supramolecular aggregation in three 4-aryl-6-(1<i>H</i>-indol-3-yl)-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitriles
• Authors of publication: Low, John N.; Cobo, Justo; Sánchez, Ana; Trilleras, Jorge; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o287 - o291
• a: 8.8241 ± 0.001 Å
• b: 11.9901 ± 0.0009 Å
• c: 12.913 ± 0.0017 Å
• α: 99.372 ± 0.009°
• β: 108.822 ± 0.012°
• γ: 90.994 ± 0.007°
• Cell volume: 1272.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes