Information card for entry 4130350

Structure parameters

• Formula: C23 H16 O S
• Calculated formula: C23 H16 O S
• SMILES: S(c1c(ccc2c1cccc2)C(=O)c1ccccc1)c1ccccc1
• Title of publication: Cleavage of the C(O)-S Bond of Thioesters by Palladium/Norbornene/Copper Cooperative Catalysis: An Efficient Synthesis of 2-(Arylthio)aryl Ketones.
• Authors of publication: Sun, Fenggang; Li, Miao; He, Congfa; Wang, Bin; Li, Bin; Sui, Xianwei; Gu, Zhenhua
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 24
• Pages of publication: 7456 - 7459
• a: 9.9347 ± 0.0005 Å
• b: 10.2489 ± 0.0006 Å
• c: 10.6994 ± 0.0005 Å
• α: 63.651 ± 0.005°
• β: 67.294 ± 0.005°
• γ: 70.262 ± 0.005°
• Cell volume: 882.14 ± 0.09 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No