Information card for entry 4030396

Structure parameters

• Formula: C15 H9 F3 O3
• Calculated formula: C15 H9 F3 O3
• SMILES: FC(F)(F)COc1ccc2c3c(C(=O)Oc2c1)cccc3
• Title of publication: Silver-Catalyzed C(sp(2))-H Functionalization/C-O Cyclization Reaction at Room Temperature.
• Authors of publication: Dai, Jian-Jun; Xu, Wen-Tao; Wu, Ya-Dong; Zhang, Wen-Man; Gong, Ying; He, Xia-Ping; Zhang, Xin-Qing; Xu, Hua-Jian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 911 - 919
• a: 24.1196 ± 0.0012 Å
• b: 4.5707 ± 0.0002 Å
• c: 25.3434 ± 0.0012 Å
• α: 90°
• β: 116.037 ± 0.006°
• γ: 90°
• Cell volume: 2510.4 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0907
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No