Information card for entry 4022196

Structure parameters

• Formula: C13 H19 F3 O3
• Calculated formula: C13 H19 F3 O3
• SMILES: FC(F)(F)[C@@](O)(C(=O)OCC)[C@H]1CCCCC\1=C/C
• Title of publication: Asymmetric Platinum Group Metal-Catalyzed Carbonyl-Ene Reactions: Carbon-Carbon Bond Formation versus Isomerization
• Authors of publication: Simon Doherty; Julian G. Knight; Catherine H. Smyth; Ross W. Harrington; William Clegg
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9751 - 9764
• a: 8.49 ± 0.005 Å
• b: 11.316 ± 0.005 Å
• c: 30.145 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2896 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No