Information card for entry 2231253

Structure parameters

• Common name: 2,4-Dimethoxycarbonyl-3,5-diethylpyrrole
• Chemical name: Dimethyl 3,5-diethyl-1<i>H</i>-pyrrole-2,4-dicarboxylate
• Formula: C12 H17 N O4
• Calculated formula: C12 H17 N O4
• SMILES: COC(=O)c1c(c(c(CC)[nH]1)C(=O)OC)CC
• Title of publication: Dimethyl 3,5-diethyl-1<i>H</i>-pyrrole-2,4-dicarboxylate
• Authors of publication: Lu, Gui-Fen; Lin, Wen-Sheng; Zhu, Wei-Hua; Ou, Zhong-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2097
• a: 4.4697 ± 0.0007 Å
• b: 14.616 ± 0.002 Å
• c: 19.784 ± 0.003 Å
• α: 90°
• β: 90.467 ± 0.002°
• γ: 90°
• Cell volume: 1292.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes