Information card for entry 8102207

Structure parameters

• Chemical name: 2,5-dimethyl-1-(4-carboxy-phenyl)pyrrole
• Formula: C13 H13 N O2
• Calculated formula: C13 H13 N O2
• Title of publication: Crystal structure of 2,5-dimethyl-1-(4-carboxy-phenyl)pyrrole, C13H13NO2
• Authors of publication: Manuela Ramos Silva; Joana A. Silva; Ana M. Urbano; Ana C. Santos; Abilío J. F. N. Sobral; Ana Matos Beja; José A. Paixão
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 33
• a: 12.4741 ± 0.0002 Å
• b: 11.1481 ± 0.0002 Å
• c: 16.3617 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2275.3 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No