Information card for entry 4034726

Structure parameters

• Formula: C12 H9 N O2 S2
• Calculated formula: C12 H9 N O2 S2
• Title of publication: Metal-Free Oxidative Thioesterification of Methyl Ketones with Thiols/Disulfides for the Synthesis of α-Ketothioesters.
• Authors of publication: Hu, Biao; Zhou, Pan; Zhang, Qiaohe; Wang, Yanqin; Zhao, Siyun; Lu, Lingling; Yan, Shengjiao; Yu, Fuchao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 14978 - 14986
• a: 9.663 ± 0.003 Å
• b: 14.733 ± 0.004 Å
• c: 17.972 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2558.6 ± 1.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No