Information card for entry 1543833

Structure parameters

• Formula: C39 H42 O18
• Calculated formula: C39 H42 O18
• SMILES: O(c1cc2c(cc1OCC(=O)OC)Cc1cc(OCC(=O)OC)c(OCC(=O)OC)cc1Cc1cc(OCC(=O)OC)c(OCC(=O)OC)cc1C2)CC(=O)OC
• Title of publication: A Water-Soluble Cyclotriveratrylene-Based Supra-amphiphile: Synthesis, pH-Responsive Self-Assembly in Water, and Its Application in Controlled Drug Release.
• Authors of publication: Xia, Danyu; Li, Yang; Jie, Kecheng; Shi, Bingbing; Yao, Yong
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2910 - 2913
• a: 39.372 ± 0.002 Å
• b: 8.0823 ± 0.0002 Å
• c: 27.4716 ± 0.0014 Å
• α: 90°
• β: 121.374 ± 0.007°
• γ: 90°
• Cell volume: 7463.7 ± 0.8 ų
• Cell temperature: 171.8 K
• Ambient diffraction temperature: 171.8 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No