Information card for entry 1513925

Structure parameters

• Formula: C27 H31 N3 O10
• Calculated formula: C27 H31 N3 O10
• SMILES: c1(ccc(cc1)N(=O)=O)C(=O)N1C(=O)O[C@H]([C@H]1C(C)(C)COC(=O)c1ccc(cc1)N(=O)=O)[C@](C)(CC(C)C)O.c1(ccc(cc1)N(=O)=O)C(=O)N1C(=O)O[C@@H]([C@@H]1C(C)(C)COC(=O)c1ccc(cc1)N(=O)=O)[C@@](C)(CC(C)C)O
• 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: 7.988 ± 0.0007 Å
• b: 13.4927 ± 0.0012 Å
• c: 15.604 ± 0.002 Å
• α: 108.116 ± 0.005°
• β: 93.05 ± 0.005°
• γ: 104.286 ± 0.005°
• Cell volume: 1533.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No