Information card for entry 4514289

Structure parameters

• Formula: C23 H19 F3 N4 O2
• Calculated formula: C23 H19 F3 N4 O2
• SMILES: FC(F)(F)[C@@H]1N(c2ncccn2)c2c([C@]31OC(=O)N(Cc1ccccc1)C3)cc(cc2)C.FC(F)(F)[C@H]1N(c2ncccn2)c2c([C@@]31OC(=O)N(Cc1ccccc1)C3)cc(cc2)C
• Title of publication: Radical Trifluoromethylative Dearomatization of Indoles and Furans with CO2
• Authors of publication: Ye, Jian-Heng; Zhu, Lei; Yan, Si-Shun; Miao, Meng; Zhang, Xin-Chi; Zhou, Wen-Jun; Li, Jing; Lan, Yu; Yu, Da-Gang
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 8324
• a: 8.76727 ± 0.00017 Å
• b: 24.7029 ± 0.0005 Å
• c: 9.7159 ± 0.0002 Å
• α: 90°
• β: 100.555 ± 0.0018°
• γ: 90°
• Cell volume: 2068.63 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0582
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No