Information card for entry 2241748

Structure parameters

• Chemical name: 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane
• Formula: C5 H9 O3 P
• Calculated formula: C5 H9 O3 P
• SMILES: P12OCC(CO1)(CO2)C
• Title of publication: Crystal structure of 4-methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane
• Authors of publication: Said, Musa A.; Al Belewi, Bayan L.; Hughes, David L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 1021 - 1024
• a: 10.4408 ± 0.0006 Å
• b: 6.2129 ± 0.0005 Å
• c: 10.5052 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 681.45 ± 0.07 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes