Information card for entry 4036729

Structure parameters

• Formula: C17 H12 F6 O2
• Calculated formula: C17 H12 F6 O2
• SMILES: O1[C@@](C(O)(C(F)(F)F)C(F)(F)F)([C@@H]1c1ccccc1)c1ccccc1.O1[C@](C(O)(C(F)(F)F)C(F)(F)F)([C@H]1c1ccccc1)c1ccccc1
• Title of publication: Stereoselective PCO/POC-Rearrangement of P-C-Cage Phosphorane in the Reaction of 4,5-Dimethyl-2-(2-oxo-1,2-diphenyl)ethoxy-1,3,2-dioxaphospholane with Hexafluoroacetone.
• Authors of publication: Mironov, Vladimir F.; Dimukhametov, Mudaris N.; Efimov, Sergey V.; Aminova, Roza M.; Karataeva, Farida Kh; Krivolapov, Dmitry B.; Mironova, Ekaterina V.; Klochkov, Vladimir V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 14
• Pages of publication: 5837 - 5850
• a: 6.964 ± 0.007 Å
• b: 11.279 ± 0.012 Å
• c: 11.328 ± 0.012 Å
• α: 71.02 ± 0.011°
• β: 82.779 ± 0.012°
• γ: 75.326 ± 0.011°
• Cell volume: 813 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.489
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No