Information card for entry 4033182

Structure parameters

• Formula: C17 H18 O2 S
• Calculated formula: C17 H18 O2 S
• SMILES: Cc1ccc(cc1)Sc1c(cc(c(c1O)C(=O)C)C)C
• Title of publication: Transition-Metal-Free C-S Bond Formation: Synthesis of Polysubstituted Diaryl Sulfides and α-Thioarylcarbonyl Compounds.
• Authors of publication: Zou, Liang-Hua; Zhao, Cong; Li, Ping-Gui; Wang, Ying; Li, Jie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12892 - 12898
• a: 7.6936 ± 0.0013 Å
• b: 7.8268 ± 0.0014 Å
• c: 13.667 ± 0.002 Å
• α: 93.177 ± 0.005°
• β: 94.183 ± 0.004°
• γ: 119.259 ± 0.004°
• Cell volume: 712.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No