Information card for entry 4030132

Structure parameters

• Formula: C30 H24 N4 O2
• Calculated formula: C30 H24 N4 O2
• SMILES: n1(nc(c2c1nc(O)c1C(=O)/C([C@H](c21)c1ccccc1)=C(Nc1ccccc1)/C)C)c1ccccc1
• Title of publication: Four-component bicyclization approaches to skeletally diverse pyrazolo[3,4-b]pyridine derivatives.
• Authors of publication: Tu, Xing-Jun; Hao, Wen-Juan; Ye, Qin; Wang, Shuang-Shuang; Jiang, Bo; Li, Guigen; Tu, Shu-Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 11110 - 11118
• a: 8.0316 ± 0.0008 Å
• b: 9.266 ± 0.0009 Å
• c: 9.7678 ± 0.0007 Å
• α: 110.117 ± 0.001°
• β: 113.018 ± 0.002°
• γ: 94.668 ± 0.001°
• Cell volume: 608.32 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No