Information card for entry 1503202

Structure parameters

• Formula: C21 H18 Br F3 O3
• Calculated formula: C21 H18 Br F3 O3
• SMILES: Brc1cccc([C@H]2O[C@](CC=C2C(=O)OCC)(c2ccccc2)C(F)(F)F)c1.Brc1cccc([C@@H]2O[C@@](CC=C2C(=O)OCC)(c2ccccc2)C(F)(F)F)c1
• Title of publication: Diastereoselective synthesis of 6-trifluoromethyl-5,6-dihydropyrans via phosphine-catalyzed [4 + 2] annulation of α-benzylallenoates with ketones.
• Authors of publication: Wang, Tong; Ye, Song
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 4168 - 4171
• a: 9.156 ± 0.002 Å
• b: 10.791 ± 0.003 Å
• c: 20.165 ± 0.006 Å
• α: 86.746 ± 0.01°
• β: 84.069 ± 0.009°
• γ: 79.233 ± 0.01°
• Cell volume: 1945.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0751
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No