Information card for entry 4120464

Structure parameters

• Formula: C13 H21 N O6
• Calculated formula: C13 H21 N O6
• SMILES: O(C(=O)C(=C)N1[C@@](O)([C@@](OC1=O)(OC)C)C)C(C)(C)C
• Title of publication: S-Michael additions to chiral dehydroalanines as an entry to glycosylated cysteines and a sulfa-tn antigen mimic.
• Authors of publication: Aydillo, Carlos; Compañón, Ismael; Avenoza, Alberto; Busto, Jesús H; Corzana, Francisco; Peregrina, Jesús M; Zurbano, María M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 2
• Pages of publication: 789 - 800
• a: 6.4895 ± 0.0004 Å
• b: 12.4868 ± 0.0012 Å
• c: 10.0658 ± 0.0009 Å
• α: 90°
• β: 106.939 ± 0.005°
• γ: 90°
• Cell volume: 780.28 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No