Information card for entry 4024816

Structure parameters

• Formula: C26 H30 N2 O7 S
• Calculated formula: C26 H30 N2 O7 S
• SMILES: S(=O)(=O)([O-])c1cc(N(=O)=O)ccc1C.O[C@@H]1[C@H](O)CC[C@H]1[NH+](Cc1ccccc1)Cc1ccccc1.S(=O)(=O)([O-])c1cc(N(=O)=O)ccc1C.O[C@H]1[C@@H](O)CC[C@@H]1[NH+](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: 9.2056 ± 0.0002 Å
• b: 10.1292 ± 0.0002 Å
• c: 14.56 ± 0.0003 Å
• α: 93.3862 ± 0.0008°
• β: 104.328 ± 0.0009°
• γ: 108.791 ± 0.0008°
• Cell volume: 1230.97 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9545
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No