Information card for entry 4120463

Structure parameters

• Formula: C9 H13 N O6
• Calculated formula: C9 H13 N O6
• SMILES: O1[C@@]2(N([C@@H](C1)C(=O)O)C(=O)O[C@]2(OC)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: 6.801 Å
• b: 11.467 Å
• c: 6.882 Å
• α: 90°
• β: 94.28°
• γ: 90°
• Cell volume: 535.21 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No