Information card for entry 4024814

Structure parameters

• Formula: C22 H27 N O5 S
• Calculated formula: C22 H27 N O5 S
• SMILES: S(=O)(=O)(O[C@H]1[C@@H](N(Cc2ccccc2)Cc2ccccc2)CC[C@@H]1OC(=O)C)C.S(=O)(=O)(O[C@@H]1[C@H](N(Cc2ccccc2)Cc2ccccc2)CC[C@H]1OC(=O)C)C
• 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: 9.6265 ± 0.0002 Å
• b: 7.4403 ± 0.0002 Å
• c: 29.2042 ± 0.0007 Å
• α: 90°
• β: 90.7608 ± 0.0011°
• γ: 90°
• Cell volume: 2091.54 ± 0.09 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: 0.1319
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No