Information card for entry 7240324

Structure parameters

• Formula: C19 H12 F3 N O3
• Calculated formula: C19 H12 F3 N O3
• SMILES: C(C(F)(F)F)(c1c[nH]c2c1cccc2)(c1c(=O)oc2c(c1)cccc2)O
• Title of publication: Synthesis of 1-(β-coumarinyl)-1-(β-indolyl)trifluoroethanols through regioselective Friedel–Crafts alkylation of indoles with β-(trifluoroacetyl)coumarins catalyzed by Sc(OTf)3
• Authors of publication: Shi, Lijun; Liu, Ying; Wang, Caixia; Yuan, Xinxin; Liu, Xiaobiao; Wu, Lulu; Pan, Zhenliang; Yu, Qicheng; Xu, Cuilian; Yang, Guoyu
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 24
• Pages of publication: 13929 - 13935
• a: 5.8958 ± 0.0002 Å
• b: 15.5043 ± 0.0009 Å
• c: 17.198 ± 0.0006 Å
• α: 90°
• β: 99.277 ± 0.004°
• γ: 90°
• Cell volume: 1551.51 ± 0.12 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: 0.0725
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No