Information card for entry 4112841

Structure parameters

• Formula: C12 H11 Cl O3 S
• Calculated formula: C12 H11 Cl O3 S
• SMILES: ClC1=COC(=C(S(=O)(=O)c2ccccc2)C1)C
• 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: 7.6277 ± 0.0007 Å
• b: 9.1238 ± 0.0009 Å
• c: 9.5937 ± 0.0009 Å
• α: 82.377 ± 0.002°
• β: 68.451 ± 0.002°
• γ: 75.268 ± 0.002°
• Cell volume: 600.01 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No