Information card for entry 4112840

Structure parameters

• Formula: C12 H11 Cl O3 S
• Calculated formula: C12 H11 Cl O3 S
• SMILES: S(=O)(=O)(C1(/C(=C/Cl)C1)C(=O)C)c1ccccc1
• Title of publication: Catalytic Regioselectivity Control in Ring-Opening Cycloisomerization of Methylene- or Alkylidenecyclopropyl Ketones
• Authors of publication: Shengming Ma; Lianghua Lu; Junliang Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9645 - 9660
• a: 11.3404 ± 0.0019 Å
• b: 10.0567 ± 0.0017 Å
• c: 12.77 ± 0.002 Å
• α: 90°
• β: 115.267 ± 0.003°
• γ: 90°
• Cell volume: 1317 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.126
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No