Information card for entry 2233850

Structure parameters

• Chemical name: 6-Methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-2<i>H</i>- pyrano[3,2-<i>d</i>][1,3]dioxine-7,8-diyl bis(4-methylbenzene-1-sulfonate)
• Formula: C28 H30 O10 S2
• Calculated formula: C28 H30 O10 S2
• SMILES: S(=O)(=O)(O[C@@H]1[C@H](O[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(cc1)C)OC)c1ccc(cc1)C
• Title of publication: 6-Methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-2<i>H</i>-pyrano[3,2-<i>d</i>][1,3]dioxine-7,8-diyl bis(4-methylbenzene-1-sulfonate)
• Authors of publication: Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o758
• a: 5.7031 ± 0.0016 Å
• b: 17.02 ± 0.005 Å
• c: 28.084 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2726 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.1005
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes