Information card for entry 2233655

Structure parameters

• Chemical name: 2-Ethyl 4-methyl 5-ethyl-3-methyl-1<i>H</i>-pyrrole-2,4-dicarboxylate
• Formula: C12 H17 N O4
• Calculated formula: C12 H17 N O4
• SMILES: Cc1c(C(=O)OCC)[nH]c(c1C(=O)OC)CC
• Title of publication: 2-Ethyl 4-methyl 5-ethyl-3-methyl-1<i>H</i>-pyrrole-2,4-dicarboxylate
• Authors of publication: Lu, Gui-Fen; Zhu, Min; Zhu, Wei-Hua; Ou, Zhong-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o483
• a: 7.2827 ± 0.001 Å
• b: 8.8573 ± 0.0012 Å
• c: 11.1806 ± 0.0016 Å
• α: 77.948 ± 0.002°
• β: 73.135 ± 0.002°
• γ: 69.97 ± 0.002°
• Cell volume: 643.62 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.2093
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes