Information card for entry 4107637

Structure parameters

• Formula: C21 H21 F3 N2 O8 S
• Calculated formula: C21 H21 F3 N2 O8 S
• SMILES: O=C(/C(=C(C(=O)OC)\[n+]1ccc(N(C)C)cc1)C(=O)OC)c1ccccc1.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: 8.7141 ± 0.0002 Å
• b: 11.1733 ± 0.0002 Å
• c: 13.1992 ± 0.0002 Å
• α: 94.562 ± 0.001°
• β: 98.25 ± 0.001°
• γ: 112.007 ± 0.001°
• Cell volume: 1166.66 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No