Information card for entry 7050604

Structure parameters

• Formula: C8 H9 N O4
• Calculated formula: C8 H9 N O4
• SMILES: [nH]1c(ccc1CC(=O)O)CC(=O)O
• Title of publication: Syntheses, structures and tautomers of 2,5-disubstituted pyrroles
• Authors of publication: Li, Rongqing; Larsen, David S.; Brooker, Sally
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 1353
• a: 8.333 ± 0.003 Å
• b: 12.671 ± 0.004 Å
• c: 7.96 ± 0.003 Å
• α: 90°
• β: 91.191 ± 0.005°
• γ: 90°
• Cell volume: 840.3 ± 0.5 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.0735
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No