Information card for entry 4027154

Structure parameters

• Formula: C11 H18 O5
• Calculated formula: C11 H18 O5
• SMILES: O1O[C@](CC[C@@]1(C=O)C(C)C)(C)C(=O)OC.O1O[C@@](CC[C@]1(C=O)C(C)C)(C)C(=O)OC
• Title of publication: Ozonolysis of Bicyclic 1,2-Dioxines: Initial Scope and Mechanistic Insights
• Authors of publication: Nicole M. Cain; Edward R. T. Tiekink; Dennis K. Taylor
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3808 - 3819
• a: 10.686 ± 0.003 Å
• b: 7.0118 ± 0.0019 Å
• c: 16.046 ± 0.005 Å
• α: 90°
• β: 107.784 ± 0.003°
• γ: 90°
• Cell volume: 1144.8 ± 0.6 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No