Information card for entry 7131759

Structure parameters

• Formula: C12 H8 F N3 O8 S2
• Calculated formula: C12 H8 F N3 O8 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccc(N(=O)=O)cc1)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: 7.6151 ± 0.0003 Å
• b: 12.0228 ± 0.0004 Å
• c: 17.3608 ± 0.0007 Å
• α: 90°
• β: 94.123 ± 0.004°
• γ: 90°
• Cell volume: 1585.35 ± 0.1 ų
• Cell temperature: 169.98 ± 0.1 K
• Ambient diffraction temperature: 170.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0754
• 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