Information card for entry 7157261

Structure parameters

• Formula: C6 H13 Na O9 S
• Calculated formula: C6 H12.3295 Na O9 S
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@@H](CS(=O)(=O)[O-])O1)O)O)O)O.[Na+].O
• Title of publication: Concise synthesis of sulfoquinovose and sulfoquinovosyl diacylglycerides, and development of a fluorogenic substrate for sulfoquinovosidases.
• Authors of publication: Zhang, Yunyang; Mui, Janice W.-Y.; Arumaperuma, Thimali; Lingford, James P.; Goddard-Borger, Ethan D; White, Jonathan M.; Williams, Spencer J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 675 - 686
• a: 6.936 ± 0.0014 Å
• b: 15.065 ± 0.003 Å
• c: 9.817 ± 0.002 Å
• α: 90°
• β: 90.38 ± 0.03°
• γ: 90°
• Cell volume: 1025.8 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0739
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.799895 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No