Information card for entry 7154394

Structure parameters

• Chemical name: ((2R,3S,4R,5R,6S)-3,4-Dihydroxy-6-methoxy-5-(methylsulfonamido) tetrahydro-2H-pyran-2-yl)methyl sulfamate
• Formula: C8 H18 N2 O9 S2
• Calculated formula: C8 H18 N2 O9 S2
• SMILES: S(=O)(=O)(OC[C@H]1O[C@H](OC)[C@H](NS(=O)(=O)C)[C@@H](O)[C@@H]1O)N
• Title of publication: Regioselective sulfamoylation at low temperature enables concise syntheses of putative small molecule inhibitors of sulfatases.
• Authors of publication: Miller, Duncan C.; Carbain, Benoit; Beale, Gary S.; Alhasan, Sari F.; Reeves, Helen L.; Baisch, Ulrich; Newell, David R.; Golding, Bernard T.; Griffin, Roger J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 5279 - 5284
• a: 7.9598 ± 0.0003 Å
• b: 9.8111 ± 0.0003 Å
• c: 17.7241 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1384.15 ± 0.08 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 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: 0.0277
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No