Information card for entry 4513881

Structure parameters

• Formula: C27 H20 Br N O3 S
• Calculated formula: C27 H20 Br N O3 S
• SMILES: c1(C(=C(C(=O)c2ccc(cc2)Br)NS(=O)(=O)c2ccccc2)c2ccccc2)ccccc1
• Title of publication: Copper-Catalyzed Hydroxyl-Directed Aminoarylation of Alkynes
• Authors of publication: Sun, Jiaqiong; Zheng, Guangfan; Xiong, Tao; Zhang, Qiao; Zhao, Jinbo; Li, Yan; Zhang, Qian
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3674
• a: 12.857 Å
• b: 15.123 Å
• c: 12.073 Å
• α: 90°
• β: 102.04°
• γ: 90°
• Cell volume: 2295.79 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0805
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No