Information card for entry 1513926

Structure parameters

• Formula: C56 H76 F9 N3 O16
• Calculated formula: C56 H76 F9 N3 O16
• SMILES: O=C1OCC([C@H](N1)[C@@H]([C@](c1ccc(cc1)C(F)(F)F)(O)C)O)(C)C.O=C1OCC([C@@H](N1)[C@H]([C@@](c1ccc(cc1)C(F)(F)F)(O)C)O)(C)C.CCOC(=O)C.CCOC(=O)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: 13.7974 ± 0.0009 Å
• b: 14.6937 ± 0.0012 Å
• c: 15.3341 ± 0.0012 Å
• α: 95.649 ± 0.004°
• β: 97.703 ± 0.004°
• γ: 95.445 ± 0.004°
• Cell volume: 3047.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No