Information card for entry 4112838

Structure parameters

• Formula: C16 H20 O3 S
• Calculated formula: C16 H20 O3 S
• SMILES: S(=O)(=O)(C1=C(OC/C1=C\CCCC)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: 7.9721 ± 0.0009 Å
• b: 9.24 ± 0.0011 Å
• c: 11.3859 ± 0.0013 Å
• α: 109.621 ± 0.002°
• β: 94.117 ± 0.002°
• γ: 101.647 ± 0.002°
• Cell volume: 764.84 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0944
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No