Information card for entry 2206534

Structure parameters

• Chemical name: 4,5-Dimethoxycyclopent-4-ene-1,2,3-trione
• Formula: C7 H6 O5
• Calculated formula: C7 H6 O5
• SMILES: O(C1=C(OC)C(=O)C(=O)C1=O)C
• Title of publication: 4,5-Dimethoxycyclopent-4-ene-1,2,3-trione
• Authors of publication: Chen, Hong-Yu; Fang, Qi; Xue, Gang; Yu, Wen-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2696 - o2698
• a: 7.181 ± 0.005 Å
• b: 8.069 ± 0.005 Å
• c: 13.015 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 754.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes