Information card for entry 1513924

Structure parameters

• Formula: C28.89 H34.77 N3 O10.94
• Calculated formula: C28.888 H34.776 N3 O10.944
• SMILES: O=C1O[C@H]([C@H](N1C(=O)c1ccc(N(=O)=O)cc1)C(C)(C)COC(=O)c1ccc(N(=O)=O)cc1)[C@@](O)(C)CC(C)C.O=C(OCC)C.O=C1O[C@@H]([C@@H](N1C(=O)c1ccc(N(=O)=O)cc1)C(C)(C)COC(=O)c1ccc(N(=O)=O)cc1)[C@](O)(C)CC(C)C.O=C(OCC)C
• Title of publication: Aminodiols via Stereocontrolled Oxidation of Methyleneaziridines.
• Authors of publication: Rigoli, Jared W.; Guzei, Ilia A.; Schomaker, Jennifer M.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1696 - 1699
• a: 35.053 ± 0.012 Å
• b: 8.354 ± 0.003 Å
• c: 25.955 ± 0.015 Å
• α: 90°
• β: 129.604 ± 0.011°
• γ: 90°
• Cell volume: 5856 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No