Information card for entry 7127953

Structure parameters

• Formula: C12 H13 F O3
• Calculated formula: C12 H13 F O3
• SMILES: O(C(=O)c1ccc(cc1)C(=O)CC(F)C)C
• 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: 26.0397 ± 0.0016 Å
• b: 5.8337 ± 0.0003 Å
• c: 7.1864 ± 0.0005 Å
• α: 90°
• β: 95.629 ± 0.006°
• γ: 90°
• Cell volume: 1086.41 ± 0.12 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• 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: 0.0971
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2101
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No