Information card for entry 4024818

Structure parameters

• Formula: C23 H26 Cl3 N O3
• Calculated formula: C23 H26 Cl3 N O3
• SMILES: ClC(Cl)(Cl)C(=O)O[C@@H]1[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccccc2)CCCC1.ClC(Cl)(Cl)C(=O)O[C@H]1[C@H](O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCCC1
• 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: 9.3961 ± 0.0004 Å
• b: 14.016 ± 0.0006 Å
• c: 18.0227 ± 0.0009 Å
• α: 90°
• β: 99.271 ± 0.002°
• γ: 90°
• Cell volume: 2342.51 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0786
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No