Information card for entry 7127952

Structure parameters

• Formula: C21 H20 F N O3 S2
• Calculated formula: C21 H20 F N O3 S2
• SMILES: [S@@](=O)(=NS(=O)(=O)c1ccc(cc1)C)(c1ccccc1)[C@@H](F)Cc1ccccc1.[S@](=O)(=NS(=O)(=O)c1ccc(cc1)C)(c1ccccc1)[C@H](F)Cc1ccccc1
• Title of publication: Simple generation of various α-monofluoroalkyl radicals by organic photoredox catalysis: modular synthesis of β-monofluoroketones.
• Authors of publication: Taniguchi, Ryo; Noto, Naoki; Tanaka, Seiya; Takahashi, Keigo; Sarkar, Sujan K.; Oyama, Ryoko; Abe, Manabu; Koike, Takashi; Akita, Munetaka
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 21
• Pages of publication: 2609 - 2612
• a: 22.1286 ± 0.0007 Å
• b: 5.7699 ± 0.0002 Å
• c: 15.7586 ± 0.0005 Å
• α: 90°
• β: 106.416 ± 0.003°
• γ: 90°
• Cell volume: 1930.03 ± 0.11 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0363
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No