Information card for entry 4024812

Structure parameters

• Formula: C22 H27 N O
• Calculated formula: C22 H27 N O
• SMILES: [C@H]12[C@H](N(Cc3ccccc3)Cc3ccccc3)CCCCC[C@H]1O2.[C@@H]12[C@@H](N(Cc3ccccc3)Cc3ccccc3)CCCCC[C@@H]1O2
• 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: 14.8507 ± 0.0004 Å
• b: 14.8824 ± 0.0004 Å
• c: 16.6996 ± 0.0004 Å
• α: 90°
• β: 94.0401 ± 0.0018°
• γ: 90°
• Cell volume: 3681.67 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2897
• Residual factor for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections: 0.2181
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No