Information card for entry 4024810

Structure parameters

• Formula: C19 H21 N O
• Calculated formula: C19 H21 N O
• SMILES: O1[C@H]2[C@@H]1[C@@H](N(Cc1ccccc1)Cc1ccccc1)CC2.O1[C@@H]2[C@H]1[C@H](N(Cc1ccccc1)Cc1ccccc1)CC2
• 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: 12.444 ± 0.003 Å
• b: 7.8733 ± 0.0016 Å
• c: 16.766 ± 0.003 Å
• α: 90°
• β: 109.74 ± 0.03°
• γ: 90°
• Cell volume: 1546.1 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections: 0.2139
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No