Information card for entry 4027430

Structure parameters

• Formula: C21 H27 N O4 S
• Calculated formula: C21 H27 N O4 S
• SMILES: S(=O)(=O)(O[C@@H]1[C@@H](O)[C@@H](N(C)Cc2ccccc2)CCC1)c1ccc(cc1)C.S(=O)(=O)(O[C@H]1[C@H](O)[C@H](N(C)Cc2ccccc2)CCC1)c1ccc(cc1)C
• 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: 9.9494 ± 0.0002 Å
• b: 12.344 ± 0.0002 Å
• c: 16.4318 ± 0.0003 Å
• α: 90°
• β: 98.2484 ± 0.0008°
• γ: 90°
• Cell volume: 1997.2 ± 0.06 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: 0.0744
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No