Information card for entry 1543389

Structure parameters

• Formula: C9 H11 N O5
• Calculated formula: C9 H11 N O5
• SMILES: O=C1O[C@](OC)(C)[C@@]2(OC(=O)C(=C)N12)C
• Title of publication: Bifunctional Chiral Dehydroalanines for Peptide Coupling and Stereoselective S-Michael Addition.
• Authors of publication: Gutiérrez-Jiménez, Marta I; Aydillo, Carlos; Navo, Claudio D.; Avenoza, Alberto; Corzana, Francisco; Jiménez-Osés, Gonzalo; Zurbano, María M; Busto, Jesús H; Peregrina, Jesús M
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2796 - 2799
• a: 8.0163 ± 0.0007 Å
• b: 5.9409 ± 0.00059 Å
• c: 10.63 ± 0.001 Å
• α: 90°
• β: 108.56 ± 0.0051°
• γ: 90°
• Cell volume: 479.91 ± 0.08 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: 0.044
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No