Information card for entry 2004930

Structure parameters

• Chemical name: (1R,2S,4R)-2-benzoyloxy-4-methoxy-5-(1-methylethyl)-6,8- dioxabicyclo[3.2.1]octane
• Formula: C17 H24 O4
• Calculated formula: C17 H24 O4
• SMILES: O1[C@@]2(O[C@@H]([C@@H](OCc3ccccc3)C[C@H]2OC)C1)C(C)C
• Title of publication: (1<i>R</i>,2<i>S</i>,4<i>R</i>)-2-Benzyloxy-4-methoxy-5-(1-methylethyl)-6,8-dioxabicyclo[3.2.1]octane and (1<i>R</i>,2<i>S</i>,4<i>R</i>)-2-Benzyloxy-4-methoxy-2-methyl-6,8-dioxabicyclo[3.2.1]octane
• Authors of publication: Gainsford, G. J.; Tyler, P. C.; Furneaux, R. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1274 - 1277
• a: 8.075 ± 0.003 Å
• b: 8.382 ± 0.002 Å
• c: 22.978 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1555.3 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections: 0.1316
• Weighted residual factors for significantly intense reflections: 0.1231
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.11
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No