Information card for entry 4107646

Structure parameters

• Formula: C20 H18 O6 S
• Calculated formula: C20 H18 O6 S
• SMILES: S(C(=C(C(=O)c1ccc(OC)cc1)\C(=O)OC)\C(=O)OC)c1ccccc1
• 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: 7.7518 ± 0.0002 Å
• b: 10.6175 ± 0.0003 Å
• c: 12.0977 ± 0.0003 Å
• α: 89.307 ± 0.002°
• β: 73.177 ± 0.002°
• γ: 76.567 ± 0.002°
• Cell volume: 925.38 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No