Information card for entry 2200995

Structure parameters

• Formula: C11 H14 O5
• Calculated formula: C11 H14 O5
• SMILES: C1(=O)[C@H]([C@@H]2CC(=O)CCCC[C@H]2O1)C(=O)O.C1(=O)[C@@H]([C@H]2CC(=O)CCCC[C@@H]2O1)C(=O)O
• Title of publication: (±)-2,5-Dioxoperhydrocycloocta[<i>b</i>]furan-3-carboxylic acid
• Authors of publication: Greatrex, Ben W.; Kimber, Marc C.; Taylor, Dennis K.; Fallon, Gary D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o248 - o249
• a: 8.0792 ± 0.0001 Å
• b: 10.6879 ± 0.0002 Å
• c: 24.5704 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2121.65 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes