Information card for entry 4025376

Structure parameters

• Chemical name: 9-(4-(tert-butyldimethylsilyloxy)-5-((tert-butyldimethylsilyloxy) methyl)tetrahydrofuran-2-yl)-6-(5-p-tolyl-1H-1,2,3-triazol-1-yl)- 9H-purine
• Formula: C31 H47 N7 O3 Si2
• Calculated formula: C31 H47 N7 O3 Si2
• SMILES: O1[C@H](C[C@@H]([C@H]1CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)n1cnc2c(ncnc12)n1nnc(c1)c1ccc(cc1)C
• Title of publication: Azide-Tetrazole Equilibrium of C-6 Azidopurine Nucleosides and Their Ligation Reactions with Alkynes
• Authors of publication: Mahesh K. Lakshman; Manish K. Singh; Damon Parrish; Raghavan Balachandran; Billy W. Day
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2461 - 2473
• a: 9.223 ± 0.0014 Å
• b: 8.4911 ± 0.0013 Å
• c: 22.643 ± 0.004 Å
• α: 90°
• β: 91.385 ± 0.002°
• γ: 90°
• Cell volume: 1772.7 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0357
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No