Information card for entry 4032777

Structure parameters

• Formula: C26 H26 I2 O4
• Calculated formula: C26 H26 I2 O4
• SMILES: IC1=C2O[C@H](OCCCCC3=C(I)c4ccccc4[C@H](O3)OCCCC2)c2c1cccc2.IC1=C2O[C@@H](OCCCCC3=C(I)c4ccccc4[C@@H](O3)OCCCC2)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: 15.8653 ± 0.0004 Å
• b: 9.9024 ± 0.0003 Å
• c: 16.176 ± 0.0006 Å
• α: 90°
• β: 105.381 ± 0.003°
• γ: 90°
• Cell volume: 2450.3 ± 0.14 ų
• Cell temperature: 239 ± 4 K
• Ambient diffraction temperature: 239 ± 4 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: 0.058
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No