Information card for entry 7116823

Structure parameters

• Formula: C30 H38 N2 O5 S2
• Calculated formula: C30 H38 N2 O5 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccccc1)[C@H]([C@H](ON1C(CCCC1(C)C)(C)C)c1ccccc1)C)c1ccccc1.S(=O)(=O)(N(S(=O)(=O)c1ccccc1)[C@@H]([C@@H](ON1C(CCCC1(C)C)(C)C)c1ccccc1)C)c1ccccc1
• Title of publication: Radical aminooxygenation of alkenes with N-fluoro-benzenesulfonimide (NFSI) and TEMPONa
• Authors of publication: Yi Li; Marcel Hartmann; Constantin Gabriel Daniliuc; Armido Studer
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5706
• a: 13.0848 ± 0.0004 Å
• b: 13.5713 ± 0.0004 Å
• c: 16.2698 ± 0.0005 Å
• α: 90°
• β: 94.205 ± 0.002°
• γ: 90°
• Cell volume: 2881.38 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No