Information card for entry 7153162

Structure parameters

• Chemical name: Methyl (2R)-hydroxy-2-(2-oxo-(4R),(6R)-diphenyl-1,3,2-dioxaphosphorinan-2-yl) acetate
• Formula: C18.5 H20 Cl O6 P
• Calculated formula: C18.5 H20 Cl O6 P
• SMILES: P1(=O)(O[C@H](C[C@@H](O1)c1ccccc1)c1ccccc1)[C@@H](O)C(=O)OC.ClCCl
• Title of publication: Determination of absolute configuration of the phosphonic acid moiety of fosfazinomycins.
• Authors of publication: Schiessl, Katharina; Roller, Alexander; Hammerschmidt, Friedrich
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 42
• Pages of publication: 7420 - 7426
• a: 10.9242 ± 0.0003 Å
• b: 9.473 ± 0.0003 Å
• c: 18.5505 ± 0.0006 Å
• α: 90°
• β: 94.287 ± 0.002°
• γ: 90°
• Cell volume: 1914.33 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No