Information card for entry 1543892

Structure parameters

• Formula: C20 H12 N2 O S2
• Calculated formula: C20 H12 N2 O S2
• SMILES: s1c(nc2c1cccc2)c1c(O)c(ccc1)c1sc2c(n1)cccc2
• Title of publication: Unified synthesis of mono/bis-arylated phenols via Rh(III)-catalyzed dehydrogenative coupling.
• Authors of publication: Wu, Qian; Chen, Ying; Yan, Dingyuan; Zhang, Muyue; Lu, Yi; Sun, Wei-Yin; Zhao, Jing
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 169 - 173
• a: 7.3899 ± 0.0001 Å
• b: 13.5531 ± 0.0002 Å
• c: 32.123 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3217.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.2246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No