Information card for entry 4514804

Structure parameters

• Formula: C34 H36 O S2
• Calculated formula: C34 H36 O S2
• SMILES: S(c1c2c(cccc2c2sc3c(c2Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cccc3)ccc1)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: 12.8072 ± 0.0005 Å
• b: 13.6963 ± 0.0004 Å
• c: 17.6483 ± 0.0006 Å
• α: 90°
• β: 110.451 ± 0.004°
• γ: 90°
• Cell volume: 2900.59 ± 0.19 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No