Information card for entry 4026651

Structure parameters

• Formula: C18 H21 N2 O7 P
• Calculated formula: C18 H21 N2 O7 P
• SMILES: [C@H](C)(C(=O)OC(C)C)N[P@@](=O)(Oc1ccc(cc1)N(=O)=O)Oc1ccccc1
• 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: 5.3312 ± 0.0004 Å
• b: 15.3388 ± 0.0008 Å
• c: 23.7807 ± 0.0013 Å
• α: 90°
• β: 92.891 ± 0.003°
• γ: 90°
• Cell volume: 1942.2 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0963
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No