Information card for entry 7131760

Structure parameters

• Formula: C13 H9 F N2 O5 S
• Calculated formula: C13 H9 F N2 O5 S
• SMILES: S(=O)(=O)(N(F)C(=O)c1ccccc1)c1ccccc1N(=O)=O
• 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: 7.0221 ± 0.0003 Å
• b: 7.3175 ± 0.0004 Å
• c: 13.1378 ± 0.0007 Å
• α: 89.555 ± 0.004°
• β: 88.085 ± 0.004°
• γ: 88.797 ± 0.004°
• Cell volume: 674.53 ± 0.06 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 170.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No