Information card for entry 4032774

Structure parameters

• Formula: C22 H18 I2 O4
• Calculated formula: C22 H18 I2 O4
• SMILES: IC1=C2O[C@H](OCCC3=C(I)c4c([C@@H](OCC2)O3)cccc4)c2c1cccc2.IC1=C2O[C@@H](OCCC3=C(I)c4c([C@H](OCC2)O3)cccc4)c2c1cccc2
• Title of publication: Electrophilic Cyclization and Intermolecular Acetalation of 2-(4-Hydroxybut-1-yn-1-yl)benzaldehydes: Synthesis of Diiodinated Diepoxydibenzo[c,k][1,9]dioxacyclohexadecines.
• Authors of publication: Wang, Jia; Zhu, Hai-Tao; Chen, Si; Luan, Cheng; Xia, Yu; Shen, Yi; Li, Ying-Xiu; Hua, Yingxi; Liang, Yong-Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10641 - 10649
• a: 13.946 ± 0.002 Å
• b: 9.9498 ± 0.0009 Å
• c: 14.897 ± 0.002 Å
• α: 90°
• β: 97.21 ± 0.02°
• γ: 90°
• Cell volume: 2050.8 ± 0.5 ų
• Cell temperature: 295.15 ± 0.1 K
• Ambient diffraction temperature: 295.15 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No