Information card for entry 4028735

Structure parameters

• Formula: C37 H42 N2 O12
• Calculated formula: C37 H42 N2 O12
• SMILES: O([C@H]1[C@H](O[C@H]([C@@]2(N3C(=O)O[C@@](OC)([C@@]3(OC2)C)C)C(=O)OC)[C@H](N(=O)=O)[C@H]1OCc1ccccc1)COCc1ccccc1)Cc1ccccc1
• Title of publication: A Double Diastereoselective Michael-Type Addition as an Entry to Conformationally Restricted Tn Antigen Mimics
• Authors of publication: Carlos Aydillo; Claudio D. Navo; Jesús H. Busto; Francisco Corzana; María M. Zurbano; Alberto Avenoza; Jesús M. Peregrina
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10968 - 10977
• a: 10.9237 ± 0.0005 Å
• b: 13.289 ± 0.0006 Å
• c: 13.9727 ± 0.0005 Å
• α: 63.682 ± 0.002°
• β: 81.338 ± 0.002°
• γ: 81.12 ± 0.002°
• Cell volume: 1788.56 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No