Information card for entry 4033178

Structure parameters

• Formula: C23 H18 Cl N3 O3
• Calculated formula: C23 H18 Cl N3 O3
• 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: 16.13 ± 0.002 Å
• b: 17.057 ± 0.003 Å
• c: 15.338 ± 0.002 Å
• α: 90°
• β: 106.066 ± 0.014°
• γ: 90°
• Cell volume: 4055.1 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No