Information card for entry 4029967

Structure parameters

• Formula: C14 H12 F3 N O3
• Calculated formula: C14 H12 F3 N O3
• Title of publication: (CF3CO)2O/CF3SO3H-mediated synthesis of 1,3-diketones from carboxylic acids and aromatic ketones.
• Authors of publication: Kim, JungKeun; Shokova, Elvira; Tafeenko, Victor; Kovalev, Vladimir
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 2270 - 2278
• a: 9.8661 ± 0.0002 Å
• b: 12.1391 ± 0.0003 Å
• c: 12.6797 ± 0.0003 Å
• α: 74.046 ± 0.002°
• β: 77.445 ± 0.002°
• γ: 67.218 ± 0.002°
• Cell volume: 1335.61 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.701
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No