Information card for entry 1554457

Structure parameters

• Chemical name: 1,1- phenylenedioxa-5-phenyl-3,7-bis(ethoxycarbonyl)-3,7-bis(trifluoromethyl)-1-phospha-2,6,8-trioxabicyclo[4.3.2(1,5)]octane
• Formula: C24 H21 F6 O9 P
• Calculated formula: C24 H21 F6 O9 P
• SMILES: [C@]1(C[C@@]2(O[C@@](P3(Oc4ccccc4O3)(O1)O2)(C(=O)OCC)C(F)(F)F)c1ccccc1)(C(=O)OCC)C(F)(F)F.[C@@]1(C[C@]2(O[C@](P3(Oc4ccccc4O3)(O1)O2)(C(=O)OCC)C(F)(F)F)c1ccccc1)(C(=O)OCC)C(F)(F)F
• Title of publication: Tandem dihetero-Diels–Alder and Huisgen cycloaddition reactions. Synthesis, crystal structure and hydrolysis of the novel cage phosphoranes
• Authors of publication: Khasiyatullina, Nadezhda R.; Baronova, Tamara A.; Mironova, Ekaterina V.; Fayzullin, Robert R.; Litvinov, Igor A.; Efimov, Sergey V.; Musin, Rashid Z.; Klochkov, Vladimir V.; Mironov, Vladimir F.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 3113
• a: 10.7892 ± 0.0006 Å
• b: 11.1562 ± 0.0006 Å
• c: 11.7122 ± 0.0006 Å
• α: 101.788 ± 0.003°
• β: 99.647 ± 0.003°
• γ: 106.558 ± 0.003°
• Cell volume: 1283.93 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No