Information card for entry 4029126

Structure parameters

• Formula: C52.10 H64.20 Cl0.20 N6 O11
• Calculated formula: C52.1025 H64.205 Cl0.205 N6 O11
• SMILES: n1c2c(c3nc(cc(c3cc2c(cc1C(=O)OC)OCC(C)C)OCC(C)C)C(=O)Nc1c(nc2c(c3nc(cc(c3cc2c1OCC(C)C)OCC(C)C)NC(=O)OC(C)(C)C)C)C(=O)OC)C.C(Cl)Cl
• Title of publication: Synthesis of 1,8-diazaanthracenes as building blocks for internally functionalized aromatic oligoamide foldamers.
• Authors of publication: Singleton, Michael L.; Castellucci, Nicola; Massip, Stéphane; Kauffmann, Brice; Ferrand, Yann; Huc, Ivan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 2115 - 2122
• a: 18.056 ± 0.007 Å
• b: 20.067 ± 0.009 Å
• c: 29.141 ± 0.009 Å
• α: 90°
• β: 103.002 ± 0.008°
• γ: 90°
• Cell volume: 10288 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1055
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No