Information card for entry 7150641

Structure parameters

• Formula: C16 H12 F N O3
• Calculated formula: C16 H12 F N O3
• SMILES: c1(ccc(cc1)C1(C(=O)c2ccccc2CC1)F)N(=O)=O
• Title of publication: Pd-catalyzed arylation of silyl enol ethers of substituted α-fluoroketones
• Authors of publication: Guo, Yong; Twamley, Brendan; Shreeve, Jean'ne M.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1716 - 1722
• a: 27.274 ± 0.003 Å
• b: 5.7146 ± 0.0007 Å
• c: 16.204 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2525.6 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No