Information card for entry 2237245

Structure parameters

• Chemical name: Potassium (1<i>R</i>,4<i>R</i>,5<i>S</i>,8<i>S</i>)-4,5,8-trihydroxy-3-oxo-2,6-dioxabicyclo[3.3.0]octane-4-sulfonate dihydrate
• Formula: C6 H11 K O11 S
• Calculated formula: C6 H11 K O11 S
• SMILES: [K+].C1(=O)[C@]([C@@]2([C@@H]([C@H](CO2)O)O1)O)(O)S(=O)(=O)[O-].O.O
• Title of publication: Potassium (1<i>R</i>,4<i>R</i>,5<i>S</i>,8<i>S</i>)-4,5,8-trihydroxy-3-oxo-2,6-dioxabicyclo[3.3.0]octane-4-sulfonate dihydrate
• Authors of publication: Haines, Alan H.; Hughes, David L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: m7 - m8
• a: 6.2104 ± 0.00015 Å
• b: 6.93014 ± 0.00016 Å
• c: 26.7851 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1152.8 ± 0.05 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• 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: 0.0178
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes