Information card for entry 4024823

Structure parameters

• Formula: C21 H27 N O2
• Calculated formula: C21 H27 N O2
• SMILES: N(C[C@@H]1[C@H]([C@@H](O)CCC1)O)(Cc1ccccc1)Cc1ccccc1.N(C[C@H]1[C@@H]([C@H](O)CCC1)O)(Cc1ccccc1)Cc1ccccc1
• 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: 9.808 ± 0.0001 Å
• b: 12.7341 ± 0.0002 Å
• c: 15.9205 ± 0.0003 Å
• α: 100.782 ± 0.0006°
• β: 93.3074 ± 0.0007°
• γ: 109.764 ± 0.001°
• Cell volume: 1822.44 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 190 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: 0.0787
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections: 0.114
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No