Information card for entry 2212804

Structure parameters

• Chemical name: (1-Oxo-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methanol
• Formula: C5 H9 O5 P
• Calculated formula: C5 H9 O5 P
• SMILES: P12(=O)OCC(CO2)(CO1)CO
• Title of publication: (1-Oxo-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methanol
• Authors of publication: Guo, Ming-Lin; Zang, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1967 - o1968
• a: 10.792 ± 0.002 Å
• b: 10.6383 ± 0.0019 Å
• c: 12.518 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1437.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes