Information card for entry 2242615

Structure parameters

• Common name: Sodium (1<i>S</i>)-<i>D</i>-mannit-1-ylsulfonate
• Chemical name: Sodium (1<i>S</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>)-1,2,3,4,5,6-\ hexahydroxyhexane-1-sulfonate
• Formula: C6 H13 Na O9 S
• Calculated formula: C6 H13 Na O9 S
• SMILES: [C@@H](O)([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)[O-].[Na+]
• Title of publication: Crystal structure of sodium (1<i>S</i>)-<small>D</small>-mannit-1-ylsulfonate
• Authors of publication: Haines, Alan H.; Hughes, David L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1314 - 1318
• a: 4.8744 ± 0.0002 Å
• b: 5.0042 ± 0.0002 Å
• c: 21.0759 ± 0.001 Å
• α: 90°
• β: 93.867 ± 0.004°
• γ: 90°
• Cell volume: 512.92 ± 0.04 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes