Information card for entry 1545686

Structure parameters

• Formula: C23 H24 F5 N O
• Calculated formula: C23 H24 F5 N O
• SMILES: FC(F)(C(=C)/C=C(/c1cc2ccccc2cc1)C(=O)N(C(C)C)C(C)C)C(F)(F)F
• Title of publication: Palladium-Catalyzed Synthesis of 3-Trifluoromethyl-Substituted 1,3-Butadienes by Means of Directed C-H Bond Functionalization.
• Authors of publication: Zhao, Qun; Tognetti, Vincent; Joubert, Laurent; Besset, Tatiana; Pannecoucke, Xavier; Bouillon, Jean-Philippe; Poisson, Thomas
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2106 - 2109
• a: 14.853 ± 0.003 Å
• b: 7.5783 ± 0.0013 Å
• c: 19.985 ± 0.003 Å
• α: 90°
• β: 101.843 ± 0.003°
• γ: 90°
• Cell volume: 2201.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1126
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No