Information card for entry 1520344

Structure parameters

• Formula: C20 H24 O9 S
• Calculated formula: C20 H24 O9 S
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)OC(=O)C)Sc1ccccc1
• Title of publication: Acetic acid 4,5-diacetoxy-6-acetoxymethyl-2-phenylsulfanyl- tetrahydropyran-3-yl ester
• Authors of publication: Croft, Anna K.; Tizzard, Graham J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 847
• a: 12.0167 ± 0.0003 Å
• b: 5.5605 ± 0.0001 Å
• c: 17.6399 ± 0.0004 Å
• α: 90°
• β: 109.85 ± 0.002°
• γ: 90°
• Cell volume: 1108.65 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No