Information card for entry 2222307

Structure parameters

• Chemical name: Ethyl 5-formyl-3,4-dimethyl-1<i>H</i>-pyrrole-2-carboxylate
• Formula: C10 H13 N O3
• Calculated formula: C10 H13 N O3
• SMILES: c1(C(=O)OCC)c(c(c(C=O)[nH]1)C)C
• Title of publication: Ethyl 5-formyl-3,4-dimethyl-1<i>H</i>-pyrrole-2-carboxylate
• Authors of publication: Wu, Wei-Na; Wang, Yuan; Wang, Qiu-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1661
• a: 7.2223 ± 0.0012 Å
• b: 7.4347 ± 0.0012 Å
• c: 10.0488 ± 0.0017 Å
• α: 78.412 ± 0.002°
• β: 84.191 ± 0.002°
• γ: 79.051 ± 0.002°
• Cell volume: 517.84 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes