Information card for entry 7151041

Structure parameters

• Common name: (1R*,3S*,5S*,6R*)-methyl-5-hydroxy-2,2,5-trimethyl-4,7- dioxabicyclo(4.1.0)heptane-3-carboxylate
• Chemical name: (1R*,3S*,5S*,6R*)-methyl-5-hydroxy-2,2,5-trimethyl-4,7- dioxabicyclo[4.1.0]heptane-3-carboxylate
• Formula: C10 H16 O5
• Calculated formula: C10 H16 O5
• SMILES: O1[C@@H]2C([C@H](O[C@@]([C@H]12)(O)C)C(=O)OC)(C)C.O1[C@H]2C([C@@H](O[C@]([C@@H]12)(O)C)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: 8.849 ± 0.002 Å
• b: 15.512 ± 0.003 Å
• c: 8.0902 ± 0.0017 Å
• α: 90°
• β: 101.154 ± 0.019°
• γ: 90°
• Cell volume: 1089.5 ± 0.4 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 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: 0.0959
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No