Information card for entry 7130707

Structure parameters

• Formula: C13 H16 F N O3 S
• Calculated formula: C13 H16 F N O3 S
• SMILES: S(=O)(=O)(F)/C=C/c1c(C(=O)NC(C)(C)C)cccc1
• Title of publication: Synthesis of 2-arylethenesulfonyl fluorides and isoindolinones: Ru-catalyzed C-H activation of nitrones with ethenesulfonyl fluoride.
• Authors of publication: Wang, Tong-Tong; Zhao, Li-Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 79
• Pages of publication: 11099 - 11102
• a: 10.7846 ± 0.0012 Å
• b: 16.668 ± 0.0018 Å
• c: 16.942 ± 0.002 Å
• α: 90°
• β: 98.592 ± 0.011°
• γ: 90°
• Cell volume: 3011.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.133
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No