Information card for entry 4107644

Structure parameters

• Formula: C19 H19 F3 N2 O8 S2
• Calculated formula: C19 H19 F3 N2 O8 S2
• SMILES: s1c(C(=O)C(=C(C(=O)OC)\[n+]2ccc(N(C)C)cc2)\C(=O)OC)ccc1.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: 7.2405 ± 0.0003 Å
• b: 16.4816 ± 0.0007 Å
• c: 19.2279 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2294.56 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No