Information card for entry 1543012

Structure parameters

• Formula: C29 H20 F5 N O2 S2
• Calculated formula: C29 H20 F5 N O2 S2
• SMILES: S(C1=CC(N(S(=O)(=O)c2ccc(cc2)C)c2c1cccc2)(c1ccc(F)cc1)c1ccc(F)cc1)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: 19.4188 ± 0.0008 Å
• b: 11.5902 ± 0.0004 Å
• c: 22.8272 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5137.7 ± 0.3 ų
• Cell temperature: 293.6 ± 0.1 K
• Ambient diffraction temperature: 293.6 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No