Information card for entry 4123076

Structure parameters

• Formula: C18 H14 F3 N O
• Calculated formula: C18 H14 F3 N O
• SMILES: FC(F)(F)c1cc2CN3C(Cc2cc1)c1ccc(cc1C3=O)C
• Title of publication: Boron-Containing Enamine and Enamide Linchpins in the Synthesis of Nitrogen Heterocycles.
• Authors of publication: St Denis, Jeffrey D.; Zajdlik, Adam; Tan, Joanne; Trinchera, Piera; Lee, C. Frank; He, Zhi; Adachi, Shinya; Yudin, Andrei K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141205135107007
• a: 14.0723 ± 0.0006 Å
• b: 14.5531 ± 0.0006 Å
• c: 7.3488 ± 0.0003 Å
• α: 90°
• β: 99.001 ± 0.002°
• γ: 90°
• Cell volume: 1486.47 ± 0.11 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No