Information card for entry 4024820

Structure parameters

• Formula: C21 H27 N O2
• Calculated formula: C21 H27 N O2
• SMILES: O[C@@H]1[C@H](CN(Cc2ccccc2)Cc2ccccc2)CCC[C@H]1O.O[C@H]1[C@@H](CN(Cc2ccccc2)Cc2ccccc2)CCC[C@@H]1O
• 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: 10.9893 ± 0.0003 Å
• b: 13.791 ± 0.0003 Å
• c: 12.2178 ± 0.0004 Å
• α: 90°
• β: 102.402 ± 0.0011°
• γ: 90°
• Cell volume: 1808.44 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0948
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.0369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1363
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No