Information card for entry 4026652

Structure parameters

• Formula: C18 H17 F5 N O5 P
• Calculated formula: C18 H17 F5 N O5 P
• SMILES: [C@H](C)(C(=O)OC(C)C)N[P@](=O)(Oc1ccccc1)Oc1c(c(c(c(c1F)F)F)F)F
• Title of publication: Synthesis of Diastereomerically Pure Nucleotide Phosphoramidates
• Authors of publication: Bruce S. Ross; P. Ganapati Reddy; Hai-Ren Zhang; Suguna Rachakonda; Michael J. Sofia
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8311 - 8319
• a: 5.2641 ± 0.0006 Å
• b: 12.0548 ± 0.0013 Å
• c: 16.4307 ± 0.0015 Å
• α: 74.96 ± 0.004°
• β: 83.959 ± 0.004°
• γ: 80.275 ± 0.004°
• Cell volume: 990.4 ± 0.18 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0284
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No