Information card for entry 2205529

Structure parameters

• Chemical name: 6,6'-Dioxo-2,2-bi(7-oxatricyclo[3.2.1.1^3,8^]nonane)-4,4'-dicarboxylic acid
• Formula: C18 H18 O8
• Calculated formula: C18 H18 O8
• SMILES: OC(=O)[C@@H]1[C@H]2C[C@H]3[C@@H]1C(=O)O[C@H]3[C@H]2[C@@H]1[C@@H]2OC(=O)[C@H]3[C@@H]2C[C@@H]1[C@H]3C(=O)O.OC(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3[C@@H]2[C@H]1[C@H]2OC(=O)[C@@H]3[C@H]2C[C@H]1[C@@H]3C(=O)O
• Title of publication: 6,6'-Dioxo-2,2-bi(7-oxatricyclo[3.2.1.1^3,8^]nonane)-4,4'-dicarboxylic acid
• Authors of publication: Mao-Lin Hu; Ya-Qian Cheng; Shun Wang; Ji-Xin Yuan; Xiao-Qing Cai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1196 - o1197
• a: 9.8562 ± 0.0012 Å
• b: 13.4978 ± 0.0017 Å
• c: 11.8371 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1574.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes