Information card for entry 1553770

Structure parameters

• Formula: C20 H12 Cl3 N O0
• Calculated formula: C20 H12 Cl3 N
• SMILES: Clc1c2[nH]c(c(c2cc(Cl)c1)c1ccc(Cl)cc1)c1ccccc1
• Title of publication: Palladium-catalyzed C‒S bond activation and functionalization of 3-sulfenylindoles and related electron-rich heteroarenes
• Authors of publication: Li, Jianxiao; An, Yanni; Li, Jiawei; Yang, Shaorong; Wu, Wanqing; Jiang, Huanfeng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1590
• a: 11.93574 ± 0.00015 Å
• b: 7.18231 ± 0.00008 Å
• c: 19.3705 ± 0.0002 Å
• α: 90°
• β: 94.7142 ± 0.0011°
• γ: 90°
• Cell volume: 1654.94 ± 0.03 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No