Information card for entry 2230644

Structure parameters

• Chemical name: Ethyl 5-methyl-1<i>H</i>-pyrrole-2-carboxylate
• Formula: C8 H11 N O2
• Calculated formula: C8 H11 N O2
• SMILES: O(C(=O)c1[nH]c(C)cc1)CC
• Title of publication: Ethyl 5-methyl-1<i>H</i>-pyrrole-2-carboxylate
• Authors of publication: Zhang, Zhao-Po; Wang, Yuan; Li, Xiao-Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1585
• a: 7.0759 ± 0.0003 Å
• b: 18.0705 ± 0.0009 Å
• c: 6.6606 ± 0.0003 Å
• α: 90°
• β: 101.349 ± 0.003°
• γ: 90°
• Cell volume: 835.01 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0863
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes