Information card for entry 4131156

Structure parameters

• Formula: C30 H16 O2
• Calculated formula: C30 H16 O2
• SMILES: o1c2c(c3ccccc3cc2)c2c3c(ccc12)ccc1oc2c(c31)c1ccccc1cc2
• Title of publication: Metal-Free Approach to Biaryls from Phenols and Aryl Sulfoxides by Temporarily Sulfur-Tethered Regioselective C-H/C-H Coupling.
• Authors of publication: Yanagi, Tomoyuki; Otsuka, Shinya; Kasuga, Yuko; Fujimoto, Keisuke; Murakami, Kei; Nogi, Keisuke; Yorimitsu, Hideki; Osuka, Atsuhiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 44
• Pages of publication: 14582 - 14585
• a: 8.1656 ± 0.0012 Å
• b: 15.1358 ± 0.0014 Å
• c: 15.7979 ± 0.0016 Å
• α: 90°
• β: 102.468 ± 0.0019°
• γ: 90°
• Cell volume: 1906.5 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• 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: 0.0341
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No