Information card for entry 2201737

Structure parameters

• Chemical name: Ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Formula: C11 H15 N O3
• Calculated formula: C11 H15 N O3
• SMILES: O=C(OCC)c1[nH]c(c(c1C)C(=O)C)C
• Title of publication: Ethyl 4-acetyl-3,5-dimethyl-1<i>H</i>-pyrrole-2-carboxylate
• Authors of publication: Paixão, Jose Antonio; Ramos Silva, Manuela; Matos Beja, Ana; Sobral, Abilio J. F. N.; Lopes, Susana H.; Rocha Gonsalves, A. M. d'A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o94 - o96
• a: 8.0985 ± 0.001 Å
• b: 6.8757 ± 0.0015 Å
• c: 20.406 ± 0.002 Å
• α: 90°
• β: 103.607 ± 0.008°
• γ: 90°
• Cell volume: 1104.4 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes