Information card for entry 4125320

Structure parameters

• Common name: compound 9g
• Chemical name: compound 9g
• Formula: C16 H10 F N O
• Calculated formula: C16 H10 F N O
• SMILES: [C@@]1(Cc2ccccc2C1=O)(c1ccc(cc1)C#N)F
• Title of publication: Palladium-Catalyzed Enantioselective α-Arylation of α-Fluoroketones.
• Authors of publication: Jiao, Zhiwei; Beiger, Jason J.; Jin, Yushu; Ge, Shaozhong; Zhou, Jianrong Steve; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 49
• Pages of publication: 15980 - 15986
• a: 4.9106 ± 0.0002 Å
• b: 12.146 ± 0.0004 Å
• c: 20.1647 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1202.71 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0283
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No