Information card for entry 1502291

Structure parameters

• Formula: C34 H43 Cl3 N2 O18
• Calculated formula: C34 H43 Cl3 N2 O18
• SMILES: OC.ClC(Cl)(Cl)C(O[C@@H]1O[C@H]([C@H](OC(=O)c2cccc(OC(=O)C)c2)[C@@H](O[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2NC(=O)C)COC(=O)C)[C@H]1OC(=O)C)C)=N
• Title of publication: An efficient synthesis of the protected carbohydrate moiety of Brasilicardin A.
• Authors of publication: Jung, Michael E.; Koch, Pierre
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 3710 - 3713
• a: 9.1634 ± 0.0018 Å
• b: 15.94 ± 0.003 Å
• c: 28.513 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4164.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No