Information card for entry 7157949

Structure parameters

• Formula: C16 H18 O3 S
• Calculated formula: C16 H18 O3 S
• Title of publication: Sulfur-controlled and rhodium-catalyzed formal (3 + 3) transannulation of thioacyl carbenes with alk-2-enals and mechanistic insights.
• Authors of publication: Wu, Qiuyue; Dong, Ziyang; Xu, Jiaxi; Yang, Zhanhui
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 3173 - 3180
• a: 17.86 ± 0.003 Å
• b: 8.4885 ± 0.0004 Å
• c: 14.325 ± 0.002 Å
• α: 90°
• β: 136.68 ± 0.03°
• γ: 90°
• Cell volume: 1490 ± 0.9 ų
• Cell temperature: 105.6 K
• Ambient diffraction temperature: 105.6 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No