Information card for entry 4109471

Structure parameters

• Formula: C26 H26 F3 N O5
• Calculated formula: C26 H26 F3 N O5
• SMILES: [C@H]([NH2+]C(c1ccccc1)c1ccccc1)([C@H](O)c1ccccc1)C(=O)OCC.C(=O)([O-])C(F)(F)F.[C@@H]([NH2+]C(c1ccccc1)c1ccccc1)([C@@H](O)c1ccccc1)C(=O)OCC.C(=O)([O-])C(F)(F)F
• Title of publication: Direct Access to N-H-Aziridines from Asymmetric Catalytic Aziridination with Borate Catalysts Derived from Vaulted Binaphthol and Vaulted Biphenanthrol Ligands
• Authors of publication: Zhenjie Lu; Yu Zhang; William D. Wulff
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7185 - 7194
• a: 9.6523 ± 0.0019 Å
• b: 11.259 ± 0.002 Å
• c: 12.919 ± 0.003 Å
• α: 113.04 ± 0.03°
• β: 100.21 ± 0.03°
• γ: 101.66 ± 0.03°
• Cell volume: 1213.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1725
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No