Information card for entry 2011973

Structure parameters

• Chemical name: Methyl 4-amino-1,3-dioxo-2,3-dihydro-6-methoxy-1H- pyrrolo[3,4-c]pyridine-7-carboxylate
• Formula: C10 H9 N3 O5
• Calculated formula: C10 H9 N3 O5
• SMILES: C1(=O)NC(=O)c2c(N)nc(OC)c(C(=O)OC)c12
• Title of publication: Methyl 4-amino-2,3-dihydro-6-methoxy-1,3-dioxo-1<i>H</i>-pyrrolo[3,4-<i>c</i>]pyridine-7-carboxylate forms hydrogen-bonded sheets built from <i>R</i>~<b>2~</b>^<b>2^</b>(8) and <i>R</i>~<b>6~</b>^<b>6^</b>(42) rings
• Authors of publication: Low, John N.; Cobo, Justo; Garcìa, Celeste; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 597 - 599
• a: 6.8189 ± 0.0002 Å
• b: 16.1505 ± 0.0004 Å
• c: 9.6257 ± 0.0003 Å
• α: 90°
• β: 100.761 ± 0.0013°
• γ: 90°
• Cell volume: 1041.42 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes