Information card for entry 1519791

Structure parameters

• Formula: C7 H10 N4 O3
• Calculated formula: C7 H10 N4 O3
• SMILES: C1(=O)c2c(CC(=O)N1)nn(c2N)C.O
• Title of publication: 3-Amino-2-methyl-2,7-dihydro-pyrazolo[4,3-c]pyridine-4,6-dione hydrate
• Authors of publication: McDonald, E.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 353
• a: 8.5795 ± 0.0003 Å
• b: 8.5965 ± 0.0002 Å
• c: 11.4708 ± 0.0003 Å
• α: 90°
• β: 98.957 ± 0.002°
• γ: 90°
• Cell volume: 835.7 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No