Information card for entry 4109294

Structure parameters

• Formula: C13 H16 O4 S
• Calculated formula: C13 H16 O4 S
• SMILES: S1(=O)(=O)CCC(c2c1ccc(OC)c2)C(=O)CC
• Title of publication: Rearrangement of Alkynyl Sulfoxides Catalyzed by Gold(I) Complexes
• Authors of publication: Nathan D. Shapiro; F. Dean Toste
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4160 - 4161
• a: 10.106 ± 0.002 Å
• b: 10.866 ± 0.002 Å
• c: 13.975 ± 0.003 Å
• α: 68.662 ± 0.003°
• β: 71.425 ± 0.003°
• γ: 64.519 ± 0.003°
• Cell volume: 1266.2 ± 0.4 ų
• Cell temperature: 163.2 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: 0.0612
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.653
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No