Information card for entry 1544290

Structure parameters

• Chemical name: Ethyl 4,6-dimethyl-3-oxo-2-phenyl-3,7-dihydro-2<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carboxylate monohydrate
• Formula: C17 H19 N3 O4
• Calculated formula: C17 H19 N3 O4
• SMILES: O=C1N(N=C2NC(=C(C(=C12)C)C(=O)OCC)C)c1ccccc1.O
• Title of publication: Ethyl 4,6-dimethyl-3-oxo-2-phenyl-3,7-dihydro-2<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carboxylate monohydrate
• Authors of publication: Akhramez, Soufiane; Hafid, Abderrafia; Khouili, Mostafa; Mentre, Olivier; Ketatni, El Mostafa
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161619
• a: 10.5321 ± 0.0015 Å
• b: 18.794 ± 0.003 Å
• c: 9.0491 ± 0.0012 Å
• α: 90°
• β: 113.903 ± 0.005°
• γ: 90°
• Cell volume: 1637.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1065
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes