Information card for entry 1529878

Structure parameters

• Formula: C16 H15 F3 O3 S
• Calculated formula: C16 H15 F3 O3 S
• SMILES: S(C1=C2C(COC1=O)C(c1cc(OC)ccc21)(C)C)C(F)(F)F
• Title of publication: AgSCF3-Mediated Trifluoromethylthiolation/Radical Cascade Cyclization of 1,6-Enynes.
• Authors of publication: Qiu, Yi-Feng; Zhu, Xin-Yu; Li, Ying-Xiu; He, Yu-Tao; Yang, Fang; Wang, Jia; Hua, Hui-Liang; Zheng, Lan; Wang, Li-Chen; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3694 - 3697
• a: 9.9242 ± 0.0004 Å
• b: 15.9342 ± 0.0006 Å
• c: 10.0614 ± 0.0004 Å
• α: 90°
• β: 106.109 ± 0.004°
• γ: 90°
• Cell volume: 1528.58 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0611
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No