Information card for entry 2235199

Structure parameters

• Chemical name: (2<i>R</i>,4<i>R</i>)-4-(2-Ethoxy-2-oxoethyl)-2,6,6-trimethyl–2-oxo- 1,3,6,2λ^5^-dioxazaphosphocan-6-ium iodide
• Formula: C11 H23 I N O5 P
• Calculated formula: C11 H23 I N O5 P
• SMILES: [I-].C1CO[P@](=O)(C)O[C@@H](C[N+]1(C)C)CC(=O)OCC
• Title of publication: (2<i>R</i>,4<i>R</i>)-4-(2-Ethoxy-2-oxoethyl)-2,6,6-trimethyl–2-oxo-1,3,6,2λ^5^-dioxazaphosphocan-6-ium iodide
• Authors of publication: Fulfer, Bradford W.; Fronczek, Frank R.; Watkins, Steven F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1596
• a: 7.4882 ± 0.0002 Å
• b: 11.7438 ± 0.0002 Å
• c: 18.0235 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1584.99 ± 0.06 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Cell measurement pressure: 101.3 kPa
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes