Information card for entry 4027429

Structure parameters

• Formula: C16 H20 Cl3 N O3
• Calculated formula: C16 H20 Cl3 N O3
• SMILES: ClC(Cl)(Cl)C(=O)O[C@@H]1[C@@H](O)[C@@H](N(C)Cc2ccccc2)CCC1.ClC(Cl)(Cl)C(=O)O[C@H]1[C@H](O)[C@H](N(C)Cc2ccccc2)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: 18.217 ± 0.0003 Å
• b: 11.5367 ± 0.0003 Å
• c: 18.8611 ± 0.0004 Å
• α: 90°
• β: 118.595 ± 0.0013°
• γ: 90°
• Cell volume: 3480.43 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No