Information card for entry 7117677

Structure parameters

• Formula: C24 H22 Br F3 O3
• Calculated formula: C24 H22 Br F3 O3
• SMILES: BrC1=C(O[C@@H]([C@H]([C@@H]1c1ccccc1)c1ccccc1)C/C=C/C(=O)OCC)C(F)(F)F
• Title of publication: The stereoselective formation of highly substituted CF3-dihydropyrans as versatile building blocks
• Authors of publication: Bjarke S. Donslund; Alicia Monleon; Jesper Larsen; Lise Ibsen; Karl Anker Jorgensen
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13666
• a: 9.671 ± 0.003 Å
• b: 10.892 ± 0.003 Å
• c: 21.822 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2298.7 ± 1.1 ų
• Cell temperature: 295.03 ± 0.1 K
• Ambient diffraction temperature: 295.03 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1616
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No