Information card for entry 7157990

Structure parameters

• Formula: C17 H15 F3 O3 S
• Calculated formula: C17 H15 F3 O3 S
• Title of publication: Rh-Catalyzed C-H alkylation enabling modular synthesis of CF₃-substituted benzannulated macrocyclic inhibitors of B cell responses.
• Authors of publication: Sun, Tao; He, Shijun; Xu, Zhongliang; Zuo, Jianping; Yu, Yang; Yang, Weibo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 3589 - 3594
• a: 9.9842 ± 0.0004 Å
• b: 10.3171 ± 0.0003 Å
• c: 17.4171 ± 0.0007 Å
• α: 76.458 ± 0.001°
• β: 89.873 ± 0.001°
• γ: 70.481 ± 0.001°
• Cell volume: 1638.32 ± 0.11 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No