Information card for entry 2004447

Structure parameters

• Chemical name: (1RS,2RS,6SR,7SR,8RS)8-methyl-3-oxatricyclo[6.4.0.0^2,7^]dodeca-1,6,7-triol
• Formula: C12 H20 O4
• Calculated formula: C12 H20 O4
• SMILES: O[C@@]12[C@H]3OCC[C@H](O)[C@@]3(O)[C@@]1(CCCC2)C.O[C@]12[C@@H]3OCC[C@@H](O)[C@]3(O)[C@]1(CCCC2)C
• Title of publication: Structural Aspects of the Nucleophilic Attack of Ketone Enolate on Dehydrodihydropyran
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mercier-Girardot, S.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 237 - 244
• a: 18.992 ± 0.007 Å
• b: 10.595 ± 0.003 Å
• c: 11.875 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2389.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections: 0.2212
• Weighted residual factors for significantly intense reflections: 0.21
• Goodness-of-fit parameter for all reflections: 1.244
• Goodness-of-fit parameter for significantly intense reflections: 1.265
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No