Information card for entry 4120087

Structure parameters

• Formula: C52 H80 B2 F8 N8 O2
• Calculated formula: C52 H80 B2 F8 N8 O2
• SMILES: [B](F)(F)(F)[F-].O=C([C@@H]1CCCC[N+]1=C(NC1CCCCC1)NC1CCCCC1)N[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCC[N+]1=C(NC1CCCCC1)NC1CCCCC1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Organocatalytic Oxyamination of Azlactones: Kinetic Resolution of Oxaziridines and Asymmetric Synthesis of Oxazolin-4-ones
• Authors of publication: Shunxi Dong; Xiaohua Liu; Yin Zhu; Peng He; Lili Lin; Xiaoming Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10026 - 10029
• a: 20.254 ± 0.003 Å
• b: 20.254 ± 0.003 Å
• c: 18.001 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7384 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1459
• Residual factor for significantly intense reflections: 0.1263
• Weighted residual factors for significantly intense reflections: 0.3066
• Weighted residual factors for all reflections included in the refinement: 0.3154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No