Information card for entry 4514810

Structure parameters

• Formula: C10 H10 F2 O2
• Calculated formula: C10 H10 F2 O2
• SMILES: C(CC(=O)c1ccc(cc1)OC)(F)F
• Title of publication: Keto-Difluoromethylation of Aromatic Alkenes by Photoredox Catalysis: Step-Economical Synthesis of α-CF2H-Substituted Ketones in Flow
• Authors of publication: Nakayama, Yoshiki; Ando, Gaku; Abe, Manabu; Koike, Takashi; Akita, Munetaka
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 6555
• a: 9.946 ± 0.002 Å
• b: 9.088 ± 0.002 Å
• c: 10.222 ± 0.002 Å
• α: 90°
• β: 102.351 ± 0.003°
• γ: 90°
• Cell volume: 902.6 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0363
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No