Information card for entry 4107632

Structure parameters

• Formula: C22 H23 F3 N2 O9 S
• Calculated formula: C22 H23 F3 N2 O9 S
• SMILES: c1cc(N(C)C)cc[n+]1/C(=C(\C(=O)OC)C(=O)c1ccc(OC)cc1)C(=O)OC.S(=O)(=O)([O-])C(F)(F)F
• 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: 10.4239 ± 0.0002 Å
• b: 19.349 ± 0.0006 Å
• c: 13.3476 ± 0.0004 Å
• α: 90°
• β: 111.623 ± 0.0015°
• γ: 90°
• Cell volume: 2502.66 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No