Information card for entry 2200314

Structure parameters

• Formula: C20 H16 O7
• Calculated formula: C20 H16 O7
• SMILES: [C@@H]1([C@@H]2[C@H](CO1)[C@@H](c1ccc3c(c1)OCO3)OC2=O)c1cc2c(cc1)OCO2.[C@H]1([C@H]2[C@@H](CO1)[C@H](c1ccc3c(c1)OCO3)OC2=O)c1cc2c(cc1)OCO2
• Title of publication: 4,8-Bis(3,4-methylenedioxy)phenyl-3,7-dioxabicyclo[3.3.0]octan-2-one
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o544 - o546
• a: 12.996 ± 0.003 Å
• b: 5.8243 ± 0.0012 Å
• c: 42.693 ± 0.009 Å
• α: 90°
• β: 97.42 ± 0.03°
• γ: 90°
• Cell volume: 3204.5 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No