Information card for entry 4107642

Structure parameters

• Formula: C36 H36 F6 N4 O16 S2
• Calculated formula: C36 H36 F6 N4 O16 S2
• SMILES: FC(S(=O)(=O)[O-])(F)F.c1c(ccc(c1)C(=O)/C(=C([n+]1ccc(cc1)N(C)C)\C(=O)OC)C(=O)OC)C(=O)C(=C(\[n+]1ccc(cc1)N(C)C)C(=O)OC)\C(=O)OC.C(F)(F)(F)S(=O)(=O)[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: 8.6061 ± 0.0004 Å
• b: 15.3022 ± 0.0008 Å
• c: 15.7738 ± 0.0007 Å
• α: 90°
• β: 100.44 ± 0.003°
• γ: 90°
• Cell volume: 2042.9 ± 0.17 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: 0.0941
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No