Information card for entry 4036728

Structure parameters

• Formula: C21 H23 F6 O6 P
• Calculated formula: C21 H23 F6 O6 P
• SMILES: [P@]1(=O)(O)O[C@@](c2ccccc2)([C@H](O1)c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F.O(CC)CC.[P@@]1(=O)(O)O[C@](c2ccccc2)([C@@H](O1)c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F.O(CC)CC
• 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: 14.973 ± 0.006 Å
• b: 11.931 ± 0.004 Å
• c: 13.665 ± 0.005 Å
• α: 90°
• β: 109.548 ± 0.005°
• γ: 90°
• Cell volume: 2300.5 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No