Information card for entry 1545090

Structure parameters

• Chemical name: isopropyl ((R)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-2-(hydroxymethyl)-4-methyltetrahydrofuran-3-yl)oxy)(phenoxy)phosphoryl)-D-alaninate
• Formula: C22 H29 F N3 O9 P
• Calculated formula: C22 H29 F N3 O9 P
• SMILES: N1(C(=O)NC(=O)C=C1)[C@@H]1O[C@@H]([C@H]([C@]1(F)C)O[P@@](=O)(Oc1ccccc1)N[C@H](C)C(=O)OC(C)C)CO
• Title of publication: The protecting-group free selective 3′-functionalization of nucleosides
• Authors of publication: McCabe Dunn, Jamie M.; Reibarkh, Mikhail; Sherer, Edward C.; Orr, Robert K.; Ruck, Rebecca T.; Simmons, Bryon; Bellomo, Ana
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2804
• a: 11.355 ± 0.003 Å
• b: 13.612 ± 0.003 Å
• c: 16.835 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2602.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No