Information card for entry 1518071

Structure parameters

• Formula: C17 H26 N2 O9
• Calculated formula: C17 H26 N2 O9
• SMILES: [C@@H]1([C@H](N[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)NC(=O)C
• Title of publication: Synthesis of 1,2-cis-Homoiminosugars Derived from GlcNAc and GalNAc Exploiting a β-Amino Alcohol Skeletal Rearrangement.
• Authors of publication: Blériot, Yves; Auberger, Nicolas; Jagadeesh, Yerri; Gauthier, Charles; Prencipe, Giuseppe; Tran, Anh Tuan; Marrot, Jérôme; Désiré, Jérôme; Yamamoto, Arisa; Kato, Atsushi; Sollogoub, Matthieu
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5512 - 5515
• a: 5.0198 ± 0.0003 Å
• b: 9.5967 ± 0.0006 Å
• c: 10.9206 ± 0.0007 Å
• α: 84.776 ± 0.002°
• β: 82.397 ± 0.002°
• γ: 83.744 ± 0.002°
• Cell volume: 516.78 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No