Information card for entry 2239054

Structure parameters

• Chemical name: Dimethyl 5-acetyl-1-hydroxy-4-methyl-1<i>H</i>-pyrrole-2,3-dicarboxylate
• Formula: C11 H13 N O6
• Calculated formula: C11 H13 N O6
• SMILES: COC(=O)c1n(O)c(c(c1C(=O)OC)C)C(=O)C
• Title of publication: Dimethyl 5-acetyl-1-hydroxy-4-methyl-1<i>H</i>-pyrrole-2,3-dicarboxylate, an oxidation-resistant <i>N</i>-hydroxypyrrole
• Authors of publication: Rosen, Gerald M.; Muralidharan, Sukumaran; Zavalij, Peter Y.; Kao, Joseph P. Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o110 - o111
• a: 10.3893 ± 0.0008 Å
• b: 15.1803 ± 0.0012 Å
• c: 7.5789 ± 0.0006 Å
• α: 90°
• β: 99.63 ± 0.001°
• γ: 90°
• Cell volume: 1178.45 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes