Information card for entry 7126853

Structure parameters

• Formula: C17 H12 F6 N2 O S
• Calculated formula: C17 H12 F6 N2 O S
• SMILES: S([C@H](CCOc1ccc(C#N)cc1)CC(F)F)c1c(F)c(F)nc(F)c1F
• Title of publication: Fluoroalkyl sulfides as photoredox-active coupling reagents for alkene difunctionalization.
• Authors of publication: Kosobokov, Mikhail D.; Zubkov, Mikhail O.; Levin, Vitalij V.; Kokorekin, Vladimir A.; Dilman, Alexander D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 66
• Pages of publication: 9453 - 9456
• a: 7.1213 ± 0.0002 Å
• b: 9.6599 ± 0.0003 Å
• c: 24.5371 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1687.93 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No