Information card for entry 7160093

Structure parameters

• Formula: C16 H9 F4 N O
• Calculated formula: C16 H9 F4 N O
• Title of publication: Photoredox-catalyzed C(sp²)-H trifluoromethylation of 3-methylene-isoindolin-1-ones under metal-free conditions.
• Authors of publication: Zhou, Yuan-Xia; Liu, Feng-Qian; Wang, Guo-Qin; Yang, Dan; Han, Pan; Jing, Lin-Hai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 34
• Pages of publication: 6928 - 6932
• a: 16.1519 ± 0.0017 Å
• b: 9.96 ± 0.0011 Å
• c: 8.6943 ± 0.0009 Å
• α: 90°
• β: 98.929 ± 0.01°
• γ: 90°
• Cell volume: 1381.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1344
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No