Information card for entry 4514806

Structure parameters

• Formula: C19 H14 O S2
• Calculated formula: C19 H14 O S2
• SMILES: S(=O)(c1c2c(c3sc4c(c3)cccc4)cccc2ccc1)C
• Title of publication: Rh/Ag-Mediated Peri-Selective Heteroarylation/Single Electron Transfer Annulation Cascade of 1-(Methylthio)naphthalenes and Analogues: Road Less Traveled to Benzo[de]thioacenes
• Authors of publication: Yang, Shiping; Cheng, Rui; Zhang, Min; Bin, Zhengyang; You, Jingsong
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 6188
• a: 16.653 ± 0.0004 Å
• b: 5.92231 ± 0.00013 Å
• c: 33.4022 ± 0.0009 Å
• α: 90°
• β: 104.977 ± 0.003°
• γ: 90°
• Cell volume: 3182.36 ± 0.14 ų
• Cell temperature: 291.3 ± 0.8 K
• Ambient diffraction temperature: 291.3 ± 0.8 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No