Information card for entry 2009459

Structure parameters

• Chemical name: 3-Benzoyl-2-hydroxy-6-phenyl-2,4-bis(trifluoromethyl)-α-pyran
• Formula: C20 H12 F6 O3
• Calculated formula: C20 H12 F6 O3
• SMILES: FC(F)(F)C1(OC(=CC(=C1C(=O)c1ccccc1)C(F)(F)F)c1ccccc1)O
• Title of publication: (<i>E</i>)-1,3-Dibenzoyl-2-trifluoromethylpropene and 3-benzoyl-6-phenyl-2,4-bis(trifluoromethyl)-2<i>H</i>-pyran-2-ol: novel products from the oxidation of 1-phenyl-4,4,4-trifluorobut-2-yn-1-ol with active manganese(IV) oxide
• Authors of publication: Pritchard, R. G.; Tajammal, S.; Tipping, A. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 294 - 297
• a: 11.201 ± 0.005 Å
• b: 19.601 ± 0.004 Å
• c: 8.368 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1837.2 ± 1.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0393
• Goodness-of-fit parameter for significantly intense reflections: 2.6
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No