Information card for entry 7117676

Structure parameters

• Formula: C28 H22 Br F3 O4
• Calculated formula: C28 H22 Br F3 O4
• SMILES: BrC1=C(O[C@H]2[C@H]([C@@H]1c1ccccc1)c1c(cc3OCOc3c1)[C@@H](c1ccc(OC)cc1)C2)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: 10.6758 ± 0.0014 Å
• b: 9.3185 ± 0.0008 Å
• c: 25.405 ± 0.003 Å
• α: 90°
• β: 99.557 ± 0.013°
• γ: 90°
• Cell volume: 2492.3 ± 0.5 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2437
• Residual factor for significantly intense reflections: 0.1093
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No