Information card for entry 2014991

Structure parameters

• Chemical name: dimethyl 3,5-dimethylpyrrole-2,4-dicarboxylate
• Formula: C10 H13 N O4
• Calculated formula: C10 H13 N O4
• SMILES: [nH]1c(c(c(c1C)C(=O)OC)C)C(=O)OC
• Title of publication: Hydrogen-bonding patterns in six derivatives of 2,4-dimethylpyrrole
• Authors of publication: Senge, Mathias O.; Smith, Kevin M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o537 - o541
• a: 8.15 ± 0.004 Å
• b: 16.04 ± 0.006 Å
• c: 7.908 ± 0.004 Å
• α: 90°
• β: 95.31 ± 0.03°
• γ: 90°
• Cell volume: 1029.3 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes