Information card for entry 1554455

Structure parameters

• Chemical name: triethylammonium oxabenzo-1,3,2-dioxaphosphol-2-oate
• Formula: C12 H20 N O4 P
• Calculated formula: C12 H20 N O4 P
• SMILES: C(C)[NH+](CC)CC.c1c2OP(=O)([O-])Oc2ccc1
• 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: 7.266 ± 0.003 Å
• b: 11.409 ± 0.005 Å
• c: 8.573 ± 0.004 Å
• α: 90°
• β: 96.695 ± 0.006°
• γ: 90°
• Cell volume: 705.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No