Information card for entry 2218420

Structure parameters

• Chemical name: Ethyl 5-formyl-2,4-dimethyl-1<i>H</i>-pyrrole-3-carboxylate
• Formula: C10 H13 N O3
• Calculated formula: C10 H13 N O3
• SMILES: [nH]1c(c(c(C)c1C=O)C(=O)OCC)C
• Title of publication: Ethyl 5-formyl-2,4-dimethyl-1<i>H</i>-pyrrole-3-carboxylate
• Authors of publication: Kang, Si-Shun; Li, Hai-Lin; Zeng, Hai-Su; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1125
• a: 3.983 ± 0.0008 Å
• b: 15.572 ± 0.003 Å
• c: 16.213 ± 0.003 Å
• α: 90°
• β: 96.96 ± 0.03°
• γ: 90°
• Cell volume: 998.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1663
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes