Information card for entry 7151113

Structure parameters

• Common name: 3-(4-(4-Methoxyphenyl)-1H-1,2,3-triazol-1-yl)-1-(2,3,5-tri-O- acetyl-beta-D-ribofuranosyl)-1,2,4-triazole-5-carboxylic acid methyl ester
• Chemical name: 3-[4-(4-Methoxyphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,3,5-tri-O-acetyl-beta- D-ribofuranosyl)-1,2,4-triazole-5-carboxylic acid methyl ester
• Formula: C24 H26 N6 O10
• Calculated formula: C24 H26 N6 O10
• SMILES: O1[C@H](n2nc(nc2C(=O)OC)n2nnc(c2)c2ccc(OC)cc2)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1COC(=O)C
• Title of publication: Synthesis of bitriazolyl nucleosides and unexpectedly different reactivity of azidotriazole nucleoside isomers in the Huisgen reaction.
• Authors of publication: Xia, Yi; Li, Wei; Qu, Fanqi; Fan, Zhijin; Liu, Xiufeng; Berro, Charles; Rauzy, Evelyne; Peng, Ling
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 1695 - 1701
• a: 7.5396 ± 0.0001 Å
• b: 7.9351 ± 0.0002 Å
• c: 43.1982 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2584.44 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0859
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.317
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No