Information card for entry 2219511

Structure parameters

• Chemical name: Ethyl 3,5-dimethyl-1<i>H</i>-pyrrole-2-carboxylate
• Formula: C9 H13 N O2
• Calculated formula: C9 H13 N O2
• SMILES: [nH]1c(cc(c1C(=O)OCC)C)C
• Title of publication: Ethyl 3,5-dimethyl-1<i>H</i>-pyrrole-2-carboxylate
• Authors of publication: Arranja, Cláudia T.; Ramos Silva, Manuela; Matos Beja, Ana; Ferreira, Ana F. P. V.; Sobral, Abílio J. F. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1989
• a: 8.1357 ± 0.0002 Å
• b: 10.5568 ± 0.0002 Å
• c: 12.1428 ± 0.0002 Å
• α: 101.545 ± 0.0013°
• β: 97.8791 ± 0.0014°
• γ: 110.482 ± 0.0014°
• Cell volume: 932.52 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1037
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes