Information card for entry 7213401

Structure parameters

• Formula: C12 H16 O7
• Calculated formula: C12 H16 O7
• SMILES: [C@]12(C(=O)CC[C@@](O1)(O[C@@H]2C(=O)OC)C)C(=O)OCC.[C@@]12(C(=O)CC[C@](O1)(O[C@H]2C(=O)OC)C)C(=O)OCC
• Title of publication: Selectivity in the cycloadditions of carbonyl ylides with glyoxylates: an approach to the zaragozic acids—squalestatins
• Authors of publication: Hodgson, David M.; Bailey, James M.; Villalonga-Barber, Carolina; Drew, Michael G. B.; Harrison, Timothy
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 20
• Pages of publication: 3432
• a: 8.405 ± 0.009 Å
• b: 9.044 ± 0.009 Å
• c: 10.192 ± 0.012 Å
• α: 69.549 ± 0.01°
• β: 76.797 ± 0.01°
• γ: 71.6 ± 0.01°
• Cell volume: 682.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 0.291
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No