Information card for entry 1544481

Structure parameters

• Formula: C20 H15 Br Cl2 O S
• Calculated formula: C20 H15 Br Cl2 O S
• SMILES: Brc1c(C)cc(c(c1C)Sc1ccc(cc1)Cl)Oc1ccc(cc1)Cl
• Title of publication: Metal-free O-H/C-H difunctionalization of phenols by o-hydroxyarylsulfonium salts in water.
• Authors of publication: Chen, Dengfeng; Feng, Qingyuan; Yang, Yunqin; Cai, Xu-Min; Wang, Fei; Huang, Shenlin
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1601 - 1606
• a: 5.0603 ± 0.0008 Å
• b: 21.361 ± 0.004 Å
• c: 17.169 ± 0.003 Å
• α: 90°
• β: 96.419 ± 0.004°
• γ: 90°
• Cell volume: 1844.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.033
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No