Information card for entry 4024815

Structure parameters

• Formula: C19 H21 N O
• Calculated formula: C19 H21 N O
• SMILES: O1[C@@H]2[C@H]1CC[C@H]2N(Cc1ccccc1)Cc1ccccc1.O1[C@H]2[C@@H]1CC[C@@H]2N(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: 8.3807 ± 0.0001 Å
• b: 8.5672 ± 0.0002 Å
• c: 21.6908 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1557.38 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No