Information card for entry 2216835

Structure parameters

• Common name: 3-ethoxycarbonyl-4-methyl-pyrrole
• Chemical name: Ethyl 4-methyl-1H-pyrrole-3-carboxylate
• Formula: C8 H11 N O2
• Calculated formula: C8 H11 N O2
• SMILES: O(C(=O)c1c(C)c[nH]c1)CC
• Title of publication: Ethyl 4-methyl-1<i>H</i>-pyrrole-3-carboxylate
• Authors of publication: Kerscher, Tobias; Klüfers, Peter; Kügel, Wolfgang; Müller, Christina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4779 - o4779
• a: 11.3757 ± 0.0005 Å
• b: 10.9074 ± 0.0004 Å
• c: 14.147 ± 0.0004 Å
• α: 90°
• β: 110.644 ± 0.002°
• γ: 90°
• Cell volume: 1642.64 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes