Information card for entry 1543390

Structure parameters

• Formula: C25 H36 Cl4 N2 O13 S
• Calculated formula: C25 H36 Cl4 N2 O13 S
• SMILES: S([C@H]1O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1NC(=O)C)C[C@@H]1N2C(=O)O[C@](OC)([C@]2(OC1=O)C)C.ClCCl.ClCCl
• 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: 10.6272 ± 0.0008 Å
• b: 12.262 ± 0.001 Å
• c: 25.592 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3334.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No