Information card for entry 1554456

Structure parameters

• Chemical name: 2-hydroxyphenyl phosphoric acid
• Formula: C6 H7 O5 P
• Calculated formula: C6 H7 O5 P
• SMILES: P(=O)(Oc1c(O)cccc1)(O)O
• 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: 4.6005 ± 0.0004 Å
• b: 10.122 ± 0.0008 Å
• c: 16.4334 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 765.24 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No