Information card for entry 4107647

Structure parameters

• Formula: C21 H20 F4 N2 O8 S
• Calculated formula: C21 H20 F4 N2 O8 S
• SMILES: Fc1ccccc1C(=O)C(=C(\[n+]1ccc(N(C)C)cc1)C(=O)OC)\C(=O)OC.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: 8.7138 ± 0.0002 Å
• b: 13.5579 ± 0.0005 Å
• c: 10.428 ± 0.0003 Å
• α: 90°
• β: 103.066 ± 0.002°
• γ: 90°
• Cell volume: 1200.08 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.2124
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No