Information card for entry 2200243

Structure parameters

• Chemical name: (1R,5R,8S)-8-benzyloxy-2,6-dioxabicyclo[3.2.1]octane-3-one
• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: [C@@H]12OC(=O)C[C@@H](OC1)[C@@H]2OCc1ccccc1
• Title of publication: Absolute configuration of the newly formed asymmetric centre in (1<i>R</i>,5<i>R</i>,8<i>S</i>)-8-benzyloxy-2,6-dioxabicyclo[3.2.1]octan-3-one
• Authors of publication: Koman, Marian; Babjak Matej; Gracza Tibor; Glowiak Tadeusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o360 - o361
• a: 5.729 ± 0.001 Å
• b: 10.079 ± 0.002 Å
• c: 19.622 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1133 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections: 1.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No