Information card for entry 1515840

Structure parameters

• Formula: C26 H41 N O9
• Calculated formula: C26 H41 N O9
• SMILES: C12(CCCCC1)O[C@]1(C(=O)O2)[C@H](CN([C@H]2[C@H]3[C@@H]([C@H]([C@H]4COC(C)(C)O4)O2)OC(C)(C)O3)O1)CC(C)C
• Title of publication: Unified synthesis of enantiopure β2h, β3h and β2,3-amino acids
• Authors of publication: Yu, Shouyun; Ishida, Hiroshi; Juarez-Garcia, M. Elisa; Bode, Jeffrey W.
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 5
• Pages of publication: 637
• a: 10.5979 ± 0.0011 Å
• b: 11.4345 ± 0.0012 Å
• c: 23.237 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2815.9 ± 0.5 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0502
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No