Information card for entry 7220924

Structure parameters

• Formula: C13 H17 N O4 S
• Calculated formula: C13 H17 N O4 S
• SMILES: S(=O)(=O)(/N=C1\O[C@H](CC1(C)C)CO)c1ccccc1
• Title of publication: mCPBA-mediated metal-free intramolecular aminohydroxylation and dioxygenation of unfunctionalized olefins
• Authors of publication: Liu, Gong-Qing; Li, Lin; Duan, Lili; Li, Yue-Ming
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.6906 ± 0.0017 Å
• b: 11.953 ± 0.002 Å
• c: 13.546 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1407.1 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0641
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No