Information card for entry 4027431

Structure parameters

• Formula: C16 H23 N O3
• Calculated formula: C16 H23 N O3
• SMILES: O(C(=O)C)[C@@H]1[C@@H](O)[C@@H](N(Cc2ccccc2)C)CCC1.O(C(=O)C)[C@H]1[C@H](O)[C@H](N(Cc2ccccc2)C)CCC1
• 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: 14.8991 ± 0.0004 Å
• b: 5.5973 ± 0.0002 Å
• c: 18.9178 ± 0.0006 Å
• α: 90°
• β: 108.126 ± 0.0016°
• γ: 90°
• Cell volume: 1499.35 ± 0.08 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: 0.0901
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1383
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No