Information card for entry 7240325

Structure parameters

• Formula: C34 H26 F3 N O5
• Calculated formula: C27 H20 F3 N O5
• SMILES: C(c1c(=O)oc2c(c1)ccc(c2)OC)(C(F)(F)F)(c1c[nH]c2c1c(ccc2)OCc1ccccc1)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: 22.171 ± 0.001 Å
• b: 8.6836 ± 0.0003 Å
• c: 32.4701 ± 0.0014 Å
• α: 90°
• β: 111.054 ± 0.005°
• γ: 90°
• Cell volume: 5834 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2465
• Residual factor for significantly intense reflections: 0.2308
• Weighted residual factors for significantly intense reflections: 0.521
• Weighted residual factors for all reflections included in the refinement: 0.5449
• Goodness-of-fit parameter for all reflections included in the refinement: 2.354
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No