Information card for entry 4105642

Structure parameters

• Formula: C16 H16 O7
• Calculated formula: C16 H16 O7
• SMILES: O1[C@H]([C@@]2(Oc3c(c(O)ccc3)C(=O)C2)C(=O)OC)[C@@H](CC1=O)C.O1[C@@H]([C@]2(Oc3c(c(O)ccc3)C(=O)C2)C(=O)OC)[C@H](CC1=O)C
• Title of publication: Vinylogous Addition of Siloxyfurans to Benzopyryliums: A Concise Approach to the Tetrahydroxanthone Natural Products
• Authors of publication: Tian Qin; Richard P. Johnson; John A. Porco
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1714 - 1717
• a: 8.8482 ± 0.0003 Å
• b: 7.7305 ± 0.0002 Å
• c: 21.7938 ± 0.0006 Å
• α: 90°
• β: 98.759 ± 0.001°
• γ: 90°
• Cell volume: 1473.33 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No