Information card for entry 4024225

Structure parameters

• Formula: C21 H23 O8 P
• Calculated formula: C21 H23 O8 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(OC)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: 6.4087 ± 0.0008 Å
• b: 17.125 ± 0.002 Å
• c: 19.009 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2086.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No