Information card for entry 7153431

Structure parameters

• Formula: C9 H15 N O7 S
• Calculated formula: C9 H15 N O7 S
• SMILES: S(=O)(=O)(N)O[C@@H]1[C@@H]2O[C@@H](OC2)[C@@H]2[C@H]1OC(O2)(C)C
• Title of publication: Inverted regioselectivity of C-H amination: Unexpected oxidation at beta- rather than gamma-C-H.
• Authors of publication: Wyszynski, Filip J.; Thompson, Amber L.; Davis, Benjamin G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4246 - 4248
• a: 6.0756 ± 0.0002 Å
• b: 6.6423 ± 0.0002 Å
• c: 7.3505 ± 0.0002 Å
• α: 80.5318 ± 0.0012°
• β: 84.2434 ± 0.0012°
• γ: 89.0269 ± 0.0012°
• Cell volume: 291.12 ± 0.015 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for all reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No