Information card for entry 4024226

Structure parameters

• Formula: C20 H20 Cl O7 P
• Calculated formula: C20 H20 Cl O7 P
• SMILES: [P@@]1(=O)(Oc2ccccc2)O[C@@H]([C@H]2O[C@@H]3OC(O[C@@H]3[C@H]2O1)(C)C)c1ccc(Cl)cc1
• Title of publication: Six-Membered Ring Phosphates and Phosphonates As Model Compounds for Cyclic Phosphate Prodrugs: Is the Anomeric Effect Involved in the Selective and Spontaneous Cleavage of Cyclic Phosphate Prodrugs?
• Authors of publication: Silvano Cruz-Gregorio; Vicente Rodríguez-Palacios; Herbert Höfl; Leticia Quintero; Fernando Sartillo-Piscil
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 197 - 205
• a: 12.5781 ± 0.0017 Å
• b: 5.6986 ± 0.0008 Å
• c: 14.879 ± 0.002 Å
• α: 90°
• β: 109.526 ± 0.002°
• γ: 90°
• Cell volume: 1005.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0477
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No