Information card for entry 1554458

Structure parameters

• Chemical name: 1,1-phenylenedioxa-5-phenyl-3,7-bis(trichloromethyl)-1-phospha-2,6,8-trioxabicyclo[4.3.2(1,5)]octane
• Formula: C18 H13 Cl6 O5 P
• Calculated formula: C18 H13 Cl6 O5 P
• SMILES: P123(Oc4ccccc4O1)O[C@@H](C[C@](O[C@H]3C(Cl)(Cl)Cl)(O2)c1ccccc1)C(Cl)(Cl)Cl.P123(Oc4ccccc4O1)O[C@H](C[C@@](O[C@@H]3C(Cl)(Cl)Cl)(O2)c1ccccc1)C(Cl)(Cl)Cl
• 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: 27.972 ± 0.006 Å
• b: 27.972 ± 0.006 Å
• c: 11.844 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9267 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No