Information card for entry 2008364

Structure parameters

• Formula: C11 H17 N O6 P2
• Calculated formula: C11 H17 N O6 P2
• SMILES: P1(=O)(O[C@@H]([C@@H]([NH+](CP(=O)(O)O)C1)C)c1ccccc1)[O-].P1(=O)(O[C@H]([C@H]([NH+](CP(=O)(O)O)C1)C)c1ccccc1)[O-]
• Title of publication: 2-Hydroxy-5-methyl-2-oxo-6-phenyl-4-phosphonomethyl-1,4,2-oxazoniaphosphorinane
• Authors of publication: Saint-Clair, Jean-François; Siméon, Fabrice; Villemin, Didier; Averbuch-Pouchot, Marie-Thérèse
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 588 - 590
• a: 14.361 ± 0.002 Å
• b: 13.711 ± 0.002 Å
• c: 7.475 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1471.9 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for all reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0331
• Goodness-of-fit parameter for all reflections: 1.836
• Goodness-of-fit parameter for significantly intense reflections: 1.836
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No