Information card for entry 4022371

Structure parameters

• Formula: C39 H67 N4 O11 P Si2
• Calculated formula: C39.2 H67.6 N4 O10.8 P Si2
• SMILES: n1(c(=O)nc(cc1)NC(=O)C)[C@@H]1O[C@@H]([C@H]([C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](P(=O)(OCC)OCC)/N=C/c1ccc(cc1)OC.CC(=O)OCC
• Title of publication: Synthesis of 5'-Amino-5'-phosphonate Analogues of Pyrimidine Nucleoside Monophosphates
• Authors of publication: Xuemei Chen; David F. Wiemer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 6108 - 6114
• a: 12.2964 ± 0.0012 Å
• b: 18.7203 ± 0.0018 Å
• c: 20.581 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4737.6 ± 0.8 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.099
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No