Information card for entry 4027428

Structure parameters

• Formula: C15 H19 N O3
• Calculated formula: C15 H19 N O3
• SMILES: O1[C@@H]2[C@H](N(C1=O)Cc1ccccc1)CCCC[C@H]2O.O1[C@H]2[C@@H](N(C1=O)Cc1ccccc1)CCCC[C@@H]2O
• Title of publication: Ammonium-Directed Olefinic Epoxidation: Kinetic and Mechanistic Insights
• Authors of publication: Méabh B. Brennan; Timothy D. W. Claridge; Richard G. Compton; Stephen G. Davies; Ai M. Fletcher; Martin C. Henstridge; David S. Hewings; Wataru Kurosawa; James A. Lee; Paul M. Roberts; Anne K. Schoonen; James E. Thomson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7241 - 7261
• a: 6.45626 ± 0.0001 Å
• b: 19.1 ± 0.0003 Å
• c: 10.28008 ± 0.00018 Å
• α: 90°
• β: 93.5342 ± 0.0016°
• γ: 90°
• Cell volume: 1265.27 ± 0.04 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: 0.0417
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9573
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No