Information card for entry 7152186

Structure parameters

• Common name: 8-(5-cyano-3-methyl-6-(1-methyl-1H-indol-3-yl)-1-phenyl-1H-pyrazolo [3,4-b]pyridin-4-yl)-1-naphthoic acid
• Formula: C37 H30 N6 O3
• Calculated formula: C37 H30 N6 O3
• SMILES: O=C(O)c1cccc2cccc(c3c(c(nc4n(nc(c34)C)c3ccccc3)c3c4ccccc4n(c3)C)C#N)c12.O=CN(C)C
• Title of publication: Multicomponent approaches to 8-carboxylnaphthyl-functionalized pyrazolo[3,4-b]pyridine derivatives.
• Authors of publication: Hao, Yan; Xu, Xiao-Ping; Chen, Tao; Zhao, Li-Li; Ji, Shun-Jun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 724 - 728
• a: 11.3442 ± 0.0011 Å
• b: 19.983 ± 0.0018 Å
• c: 13.8952 ± 0.0013 Å
• α: 90°
• β: 99.66 ± 0.003°
• γ: 90°
• Cell volume: 3105.3 ± 0.5 ų
• Ambient diffraction temperature: 223 ± 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: 0.1144
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No