Information card for entry 2210599

Structure parameters

• Chemical name: 4-[(2-Chloro-5-methylphenoxy)acetoxymethyl]-2,6,7-trioxa-1- phosphabicyclo[2.2.2]octane 1-oxide
• Formula: C14 H16 Cl O7 P
• Calculated formula: C14 H16 Cl O7 P
• SMILES: P12(=O)OCC(CO1)(CO2)COC(=O)COc1cc(ccc1Cl)C
• Title of publication: 4-[(2-Chloro-5-methylphenoxy)acetoxymethyl]-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide
• Authors of publication: Sheng, Xi-Jun; He, Hong-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4398 - o4399
• a: 12.4504 ± 0.0012 Å
• b: 6.3281 ± 0.0006 Å
• c: 20.201 ± 0.002 Å
• α: 90°
• β: 101.926 ± 0.002°
• γ: 90°
• Cell volume: 1557.2 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes