Information card for entry 7126469

Structure parameters

• Formula: C19 H14 F3 I O4
• Calculated formula: C19 H14 F3 I O4
• SMILES: I[C@@H](C(=O)OC)[C@@H]1OC(=O)c2c(c3ccc(cc13)C(F)(F)F)ccc(c2)C.I[C@@H]([C@H]1OC(=O)c2c(c3c1cc(C(F)(F)F)cc3)ccc(c2)C)C(=O)OC
• Title of publication: Synthesis of seven-membered lactones by regioselective and stereoselective iodolactonization of electron-deficient olefins.
• Authors of publication: Tang, Pan-Ting; Shao, You-Xiang; Wang, Liang-Neng; Wei, Yi; Li, Ming; Zhang, Ni-Juan; Luo, Xiao-Peng; Ke, Zhuofeng; Liu, Yue-Jin; Zeng, Ming-Hua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 49
• Pages of publication: 6680 - 6683
• a: 9.2645 ± 0.0002 Å
• b: 22.2327 ± 0.0006 Å
• c: 18.2492 ± 0.0005 Å
• α: 90°
• β: 101.504 ± 0.003°
• γ: 90°
• Cell volume: 3683.36 ± 0.17 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No