Information card for entry 2017974

Structure parameters

• Chemical name: 4-(2,5-dioxo-2,5-dihydro-1<i>H</i>-pyrrol-1-yl)benzoic acid
• Formula: C11 H7 N O4
• Calculated formula: C11 H7 N O4
• SMILES: O=C(O)c1ccc(N2C(=O)C=CC2=O)cc1
• Title of publication: 4-(2,5-Dioxo-2,5-dihydro-1<i>H</i>-pyrrol-1-yl)benzoic acid: X-ray and DFT-calculated structure
• Authors of publication: Moreno-Fuquen, Rodolfo; Tenorio, Juan C.; Ellena, Javier; De Simone, Carlos A.; Ribeiro, Leandro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o67 - o70
• a: 7.3326 ± 0.0005 Å
• b: 9.8832 ± 0.0005 Å
• c: 13.3922 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 970.53 ± 0.11 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes