Information card for entry 4024808

Structure parameters

• Formula: C21 H26 Br N
• Calculated formula: C21 H26 Br N
• SMILES: [Br-].[NH+](Cc1ccccc1)(C1C=CCCCC1)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: 10.0731 ± 0.0002 Å
• b: 13.6453 ± 0.0003 Å
• c: 14.6931 ± 0.0004 Å
• α: 90°
• β: 109.818 ± 0.0008°
• γ: 90°
• Cell volume: 1899.96 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No