Information card for entry 1542403

Structure parameters

• Formula: C31 H28 Cl N5 O6 S2
• Calculated formula: C31 H28 Cl N5 O6 S2
• SMILES: S(=O)(=O)(c1ccc(C)cc1)N1[C@H](c2ccccc2)[C@@H](S(=O)(=O)c2ccc(cc2)C)[C@@H]([C@@H]1C(=O)OC)n1cnc2c1ncnc2Cl
• Title of publication: Synthesis of Azacyclic Nucleoside Analogues via Asymmetric [3 + 2] Cycloaddition of 9-(2-Tosylvinyl)-9H-purines.
• Authors of publication: Zhang, Dan-Jie; Xie, Ming-Sheng; Qu, Gui-Rong; Gao, Yao-Wei; Guo, Hai-Ming
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 820 - 823
• a: 5.9591 ± 0.0012 Å
• b: 9.2931 ± 0.0019 Å
• c: 55.53 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3075.2 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0619
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No