Information card for entry 1545091

Structure parameters

• Chemical name: isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-D-alaninate
• Formula: C18 H17 F5 N O5 P
• Calculated formula: C18 H17 F5 N O5 P
• SMILES: [P@](=O)(Oc1ccccc1)(Oc1c(F)c(F)c(F)c(F)c1F)N[C@H](C)C(=O)OC(C)C
• 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: 5.2533 ± 0.0002 Å
• b: 12.0015 ± 0.0005 Å
• c: 16.3874 ± 0.0007 Å
• α: 74.879 ± 0.002°
• β: 84.088 ± 0.002°
• γ: 80.148 ± 0.002°
• Cell volume: 980.85 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No