Information card for entry 4024811

Structure parameters

• Formula: C21 H26 B F4 N O3
• Calculated formula: C21 H26 B F4 N O3
• SMILES: [B](F)(F)(F)[F-].O[C@@H]1[C@H]([NH+](Cc2ccccc2)Cc2ccccc2)CC[C@H]1OC(=O)C.[B](F)(F)(F)[F-].O[C@H]1[C@@H]([NH+](Cc2ccccc2)Cc2ccccc2)CC[C@@H]1OC(=O)C
• Title of publication: Ammonium-Directed Oxidation of Cyclic Allylic and Homoallylic Amines
• Authors of publication: Christopher W. Bond; Alexander J. Cresswell; Stephen G. Davies; Ai M. Fletcher; Wataru Kurosawa; James A. Lee; Paul M. Roberts; Angela J. Russell; Andrew D. Smith; James E. Thomson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6735 - 6748
• a: 8.8068 ± 0.0002 Å
• b: 10.2538 ± 0.0002 Å
• c: 11.8459 ± 0.0002 Å
• α: 106.304 ± 0.0009°
• β: 91.041 ± 0.0008°
• γ: 95.2761 ± 0.0009°
• Cell volume: 1021.27 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No