Information card for entry 4033179

Structure parameters

• Formula: C31 H27 F N4 O4
• Calculated formula: C31 H27 F N4 O4
• Title of publication: One-Step Synthesis of Fully Functionalized Pyrazolo[3,4-b]pyridines via Isobenzofuranone Ring Opening.
• Authors of publication: Charris-Molina, Andrés; Castillo, Juan-Carlos; Macías, Mario; Portilla, Jaime
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12674 - 12681
• a: 10.853 ± 0.0015 Å
• b: 12.0931 ± 0.0016 Å
• c: 12.7462 ± 0.0012 Å
• α: 111.386 ± 0.01°
• β: 93.203 ± 0.01°
• γ: 111.842 ± 0.013°
• Cell volume: 1409.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No