Information card for entry 1529876

Structure parameters

• Formula: C23 H27 F3 O7 S
• Calculated formula: C23 H27 F3 O7 S
• SMILES: S(C1=C2C(CC(C1)(C(=O)OC)C(=O)OC)C(c1c2cc(OC)c(OC)c1OC)(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: 9.578 ± 0.002 Å
• b: 10.805 ± 0.003 Å
• c: 12.575 ± 0.002 Å
• α: 102.754 ± 0.018°
• β: 97.366 ± 0.015°
• γ: 93.699 ± 0.019°
• Cell volume: 1253 ± 0.5 ų
• Cell temperature: 293.18 ± 0.1 K
• Ambient diffraction temperature: 293.18 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1711
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No