Information card for entry 7107964

Structure parameters

• Formula: C31 H32 Br N5 O9
• Calculated formula: C31 H32 Br N5 O9
• SMILES: Brc1nc(nc2n([C@@H]3O[C@@H]([C@@H](OC(=O)c4ccc(OC)cc4)C3)COC(=O)c3ccc(OC)cc3)cnc12)NC(=O)OC(C)(C)C
• Title of publication: A dramatic concentration effect on the stereoselectivity of N-glycosylation for the synthesis of 2'-deoxy-beta-ribonucleosides
• Authors of publication: Fei Yang; Yugen Zhu; Biao Yu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7097
• a: 5.431 ± 0.0005 Å
• b: 19.467 ± 0.0017 Å
• c: 30.338 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3207.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0705
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No