Information card for entry 4024821

Structure parameters

• Formula: C23 H29 N O3
• Calculated formula: C23 H29 N O3
• SMILES: O[C@@H]1[C@H](CN(Cc2ccccc2)Cc2ccccc2)CCC[C@H]1OC(=O)C.O[C@H]1[C@@H](CN(Cc2ccccc2)Cc2ccccc2)CCC[C@@H]1OC(=O)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: 6.1629 ± 0.0004 Å
• b: 10.0202 ± 0.0007 Å
• c: 16.9326 ± 0.0013 Å
• α: 96.357 ± 0.003°
• β: 93.842 ± 0.002°
• γ: 103.221 ± 0.003°
• Cell volume: 1007.06 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No