Information card for entry 7151040

Structure parameters

• Common name: (1R*,3S*,6R*)-methyl-2,2-dimethyl-5-oxo-4,7- dioxabicyclo(4.1.0) heptane-3-carboxylate
• Chemical name: (1R*,3S*,6R*)-methyl-2,2-dimethyl-5-oxo-4,7-dioxabicyclo[4.1.0] heptane-3-carboxylate
• Formula: C9 H12 O5
• Calculated formula: C9 H12 O5
• SMILES: O=C1[C@@H]2O[C@@H]2C([C@H](O1)C(=O)OC)(C)C.O=C1[C@H]2O[C@H]2C([C@@H](O1)C(=O)OC)(C)C
• Title of publication: Spiroketals via oxidative rearrangement of enol ethers.
• Authors of publication: Waller, David L.; Stephenson, Corey R. J.; Wipf, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 58 - 60
• a: 25.345 ± 0.017 Å
• b: 6.038 ± 0.004 Å
• c: 12.627 ± 0.01 Å
• α: 90°
• β: 104.129 ± 0.018°
• γ: 90°
• Cell volume: 1874 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1859
• Residual factor for significantly intense reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.2742
• Weighted residual factors for all reflections included in the refinement: 0.3053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No