Information card for entry 4022973

Structure parameters

• Formula: C9 H8 O8
• Calculated formula: C9 H8 O8
• SMILES: c1(c(c(cc(=O)o1)OC(=O)OC)C(=O)OC)O
• Title of publication: The First Solid Enols of Anhydrides. Structure, Properties, and Enol/Anhydride Equilibria
• Authors of publication: Jinhua Song; Yi Xiong Lei; Zvi Rappoport
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9152 - 9162
• a: 9.2019 ± 0.0009 Å
• b: 10.7344 ± 0.0011 Å
• c: 11.9302 ± 0.0012 Å
• α: 105.856 ± 0.002°
• β: 94.312 ± 0.002°
• γ: 114.198 ± 0.002°
• Cell volume: 1010.18 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No