Information card for entry 4032245

Structure parameters

• Formula: C25 H26 O4
• Calculated formula: C25 H26 O4
• SMILES: O[C@@H]1C([C@H](O)c2c1cc(OC)c(OC)c2)(C)C(c1ccccc1)c1ccccc1
• Title of publication: Tribenzotriquinacene-Based Crown Ethers: Synthesis and Selective Complexation with Ammonium Salts.
• Authors of publication: Zhang, Yu-Fei; Cao, Xiao-Ping; Chow, Hak-Fun; Kuck, Dietmar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 179 - 187
• a: 12.7954 ± 0.0006 Å
• b: 10.4 ± 0.0006 Å
• c: 16.4115 ± 0.0008 Å
• α: 90°
• β: 105.687 ± 0.006°
• γ: 90°
• Cell volume: 2102.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1192
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No