Information card for entry 4107633

Structure parameters

• Formula: C25 H23 F3 N2 O8 S
• Calculated formula: C25 H23 F3 N2 O8 S
• SMILES: C(=C(C(=O)OC)\C(=O)c1cc2ccccc2cc1)(\C(=O)OC)[n+]1ccc(N(C)C)cc1.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Nucleophilic β-Oniovinylation: Concept, Mechanism, Scope, and Applications
• Authors of publication: Robert Weiss; Matthias Bess; Stefan M. Huber; Frank W. Heinemann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4610 - 4617
• a: 10.8981 ± 0.0007 Å
• b: 15.3217 ± 0.0011 Å
• c: 15.2817 ± 0.0007 Å
• α: 90°
• β: 91.537 ± 0.004°
• γ: 90°
• Cell volume: 2550.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.099
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No