Information card for entry 4123790

Structure parameters

• Common name: TL-1-2
• Formula: C15 H14 F3 N O3 S
• Calculated formula: C14 H14 F3 N O3 S
• SMILES: S(=O)(=O)(N1C(C(=C)C)CCC1=O)c1ccc(C(F)(F)F)cc1
• Title of publication: γ,δ,ε-C(sp(3))-H Functionalization through Directed Radical H-Abstraction.
• Authors of publication: Liu, Tao; Mei, Tian-Sheng; Yu, Jin-Quan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 18
• Pages of publication: 5871 - 5874
• a: 8.2394 ± 0.0005 Å
• b: 16.8092 ± 0.0007 Å
• c: 10.9777 ± 0.0005 Å
• α: 90°
• β: 106.356 ± 0.002°
• γ: 90°
• Cell volume: 1458.86 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No