Information card for entry 4128916

Structure parameters

• Formula: C14 H16 O4 S
• Calculated formula: C14 H16 O4 S
• SMILES: S1CC(=C(C1)c1c(OC)ccc(OC)c1)C(=O)OC
• Title of publication: Synthetic Entry to Polyfunctionalized Molecules through the [3+2]-Cycloaddition of Thiocarbonyl Ylides.
• Authors of publication: Haut, Franz-Lucas; Habiger, Christoph; Speck, Klaus; Wurst, Klaus; Mayer, Peter; Korber, Johannes Nepomuk; Müller, Thomas; Magauer, Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 34
• Pages of publication: 13352 - 13357
• a: 7.048 ± 0.0003 Å
• b: 10.4797 ± 0.0005 Å
• c: 18.4167 ± 0.001 Å
• α: 90°
• β: 97.094 ± 0.002°
• γ: 90°
• Cell volume: 1349.86 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0346
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No