Information card for entry 1519859

Structure parameters

• Formula: C7 H8 N4 O2
• Calculated formula: C7 H8 N4 O2
• SMILES: O=C1NC(=O)Cc2nn(c(N)c12)C
• Title of publication: 3-Amino-2-methyl-2,7-dihydro-pyrazolo[4,3-c]pyridine-4,6-dione
• 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: 290
• a: 7.8088 ± 0.0004 Å
• b: 7.3343 ± 0.0002 Å
• c: 13.411 ± 0.0007 Å
• α: 90°
• β: 104.984 ± 0.002°
• γ: 90°
• Cell volume: 741.96 ± 0.06 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: 0.0799
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No