Information card for entry 7131762

Structure parameters

• Formula: C7 H7 F N2 O6 S2
• Calculated formula: C7 H7 F N2 O6 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)C)F)c1c(N(=O)=O)cccc1
• Title of publication: N-Fluorobenzenesulfonimide (NFSI) analogs with deprotectable substituents: Synthesis of b-fluoroamines via catalytic aminofluorination of styrenes
• Authors of publication: Ito, Yuki; Adachi, Akiya; Aikawa, Kohsuke; Nozaki, Kyoko; Okazoe, Takashi
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 13.5187 ± 0.0003 Å
• b: 19.0911 ± 0.0005 Å
• c: 8.8331 ± 0.0002 Å
• α: 90°
• β: 95.077 ± 0.002°
• γ: 90°
• Cell volume: 2270.76 ± 0.09 ų
• Cell temperature: 170.15 K
• Ambient diffraction temperature: 170.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0998
• 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