Information card for entry 7224065

Structure parameters

• Common name: N-methyl-N-oxymorpholinium phenyl phosphate
• Chemical name: 4-methylmorpholino-4-ium phenyl phosphate
• Formula: C11 H16 N O5 P
• Calculated formula: C11 H16 N O5 P
• SMILES: P(=O)(Oc1ccccc1)(O[N+]1(C)CCOCC1)[O-]
• Title of publication: Oxyonium phosphobetaines ‒ unusually stable nucleophilic catalyst-phosphate complexes formed from H-phosphonates and N-oxides
• Authors of publication: Materna, Magdalena; Stawinski, Jacek; Kiliszek, Agnieszka; Rypniewski, Wojciech; Sobkowski, Michal
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.863 ± 0.001 Å
• b: 14.09 ± 0.001 Å
• c: 14.457 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2416.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.88561 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No