Information card for entry 2014993

Structure parameters

• Chemical name: ethyl 4-(2-ethoxycarbonyl-2-hydroxyacryloyl)-3,5-dimethylpyrrole-2-carboxylate
• Formula: C15 H19 N O6
• Calculated formula: C15 H19 N O6
• SMILES: [nH]1c(c(c(c1C)C(=O)\C=C(/C(=O)OCC)O)C)C(=O)OCC
• 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: 7.281 ± 0.003 Å
• b: 10.363 ± 0.006 Å
• c: 11.003 ± 0.007 Å
• α: 65.11 ± 0.05°
• β: 84.61 ± 0.05°
• γ: 86.65 ± 0.04°
• Cell volume: 749.6 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0998
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1916
• 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: No