Information card for entry 4024809

Structure parameters

• Formula: C22 H27 N
• Calculated formula: C22 H27 N
• SMILES: N(C1C=CCCCCC1)(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: 10.7783 ± 0.0002 Å
• b: 14.9377 ± 0.0004 Å
• c: 11.3867 ± 0.0003 Å
• α: 90°
• β: 92.8387 ± 0.001°
• γ: 90°
• Cell volume: 1831.04 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.1104
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections: 0.1744
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No