Information card for entry 4109293

Structure parameters

• Formula: C16 H14 O S
• Calculated formula: C16 H14 O S
• SMILES: S(=O)(C(CC#C)c1ccccc1)c1ccccc1
• 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: 11.624 ± 0.003 Å
• b: 5.549 ± 0.002 Å
• c: 21.301 ± 0.006 Å
• α: 90°
• β: 104.981 ± 0.005°
• γ: 90°
• Cell volume: 1327.2 ± 0.7 ų
• Cell temperature: 163.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.442
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No