Information card for entry 1543014

Structure parameters

• Formula: C25 H20 Cl3 F3 O3 S
• Calculated formula: C25 H20 Cl3 F3 O3 S
• SMILES: ClC(Cl)Cl.S(C1=CC(Oc2c1cccc2)(c1ccccc1OC)c1ccccc1OC)C(F)(F)F
• Title of publication: BF3·OEt2-AgSCF3 Mediated Trifluoromethylthiolation/Cascade Cyclization of Propynols: Synthesis of 4-((Trifluoromethyl)thio)-2H-chromene and 4-((Trifluoromethyl)thio)-1,2-dihydroquinoline Derivatives.
• Authors of publication: Qiu, Yi-Feng; Song, Xian-Rong; Li, Ming; Zhu, Xin-Yu; Wang, An-Qi; Yang, Fang; Han, Ya-Ping; Zhang, Heng-Rui; Jin, Dong-Po; Li, Ying-Xiu; Liang, Yong-Min
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1514 - 1517
• a: 9.3849 ± 0.0005 Å
• b: 19.4808 ± 0.0011 Å
• c: 14.2431 ± 0.0006 Å
• α: 90°
• β: 93.135 ± 0.004°
• γ: 90°
• Cell volume: 2600.1 ± 0.2 ų
• Cell temperature: 273.77 ± 0.1 K
• Ambient diffraction temperature: 273.77 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.2045
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No