Information card for entry 7126466

Structure parameters

• Formula: C18 H14 F I O4
• Calculated formula: C18 H14 F I O4
• SMILES: I[C@@H](C(=O)OC)[C@@H]1OC(=O)c2c(ccc(C)c2)c2c1cc(F)cc2
• 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: 8.7643 ± 0.0003 Å
• b: 9.1745 ± 0.0003 Å
• c: 20.1935 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1623.72 ± 0.1 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No