Information card for entry 4030131

Structure parameters

• Formula: C32 H27 Cl N4
• Calculated formula: C32 H27 Cl N4
• SMILES: Clc1ccc(c2n(c3c4c2c2c(nc4CC(C3)(C)C)n(nc2C)c2ccccc2)c2ccccc2)cc1
• 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: 10.252 ± 0.0008 Å
• b: 10.6251 ± 0.0009 Å
• c: 13.0929 ± 0.0011 Å
• α: 90.313 ± 0.001°
• β: 111.307 ± 0.002°
• γ: 107.904 ± 0.002°
• Cell volume: 1253.27 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1371
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No