Information card for entry 1520346

Structure parameters

• Formula: C21 H26 O9 S
• Calculated formula: C21 H26 O9 S
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)SCc1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
• Title of publication: Acetic acid 4,5-diacetoxy-6-acetoxymethyl-2-benzylsulfanyl- tetrahydro-pyran-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: 858
• a: 18.9488 ± 0.0006 Å
• b: 5.6024 ± 0.0001 Å
• c: 20.7934 ± 0.0006 Å
• α: 90°
• β: 90.355 ± 0.002°
• γ: 90°
• Cell volume: 2207.36 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No