Information card for entry 7126467

Structure parameters

• Formula: C19 H15 I O4
• Calculated formula: C19 H15 I O4
• SMILES: I[C@@H](C(=O)OC)[C@@H]1OC(=O)C=C(c2c1cccc2)c1ccccc1.I[C@H](C(=O)OC)[C@H]1OC(=O)C=C(c2c1cccc2)c1ccccc1
• 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: 8.0931 ± 0.0001 Å
• b: 13.1306 ± 0.0002 Å
• c: 15.5266 ± 0.0002 Å
• α: 90°
• β: 95.488 ± 0.002°
• γ: 90°
• Cell volume: 1642.41 ± 0.04 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No