Information card for entry 4033177

Structure parameters

• Formula: C26 H25 Cl N4 O4
• Calculated formula: C26 H25 Cl N4 O4
• SMILES: Clc1ccc(n2nc(c3c2nc(c2c(cccc2)C(=O)O)c(c3C)C(=O)C)C)cc1.O=CN(C)C
• 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: 7.092 ± 0.0015 Å
• b: 34.99 ± 0.008 Å
• c: 9.922 ± 0.003 Å
• α: 90°
• β: 98.12 ± 0.03°
• γ: 90°
• Cell volume: 2437.5 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.118
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.233
• Weighted residual factors for all reflections included in the refinement: 0.2541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No