Information card for entry 4120576

Structure parameters

• Formula: C11 H13 N O5 S
• Calculated formula: C11 H13 N O5 S
• SMILES: S(=O)(=O)(N1C(=O)OCC1CO)c1ccc(cc1)C
• Title of publication: Pd-catalyzed intramolecular aminohydroxylation of alkenes with hydrogen peroxide as oxidant and water as nucleophile.
• Authors of publication: Zhu, Haitao; Chen, Pinhong; Liu, Guosheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 5
• Pages of publication: 1766 - 1769
• a: 9.9374 ± 0.0009 Å
• b: 10.7588 ± 0.001 Å
• c: 11.9358 ± 0.0011 Å
• α: 90°
• β: 109.122 ± 0.002°
• γ: 90°
• Cell volume: 1205.7 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No