Information card for entry 4120578

Structure parameters

• Formula: C78 H90 N12 O17
• Calculated formula: C78 H90 N12 O17
• SMILES: N(c1c(cc(N(=O)=O)c(Nc2c(cc(NC(=O)c3cc(c(cc3OCC(C)C)C(=O)Nc3cc(C)c(Nc4c(N(=O)=O)cc(N(=O)=O)c(Nc5c(cc(cc5C)NC(=O)c5c(OCC(C)C)cc(C(=O)OCC)c(OCC(C)C)c5)C)c4)c(c3)C)OCC(C)C)cc2C)C)c1)N(=O)=O)c1c(cc(N)cc1C)C
• Title of publication: Aromatic Oligoamide β-Sheet Foldamers.
• Authors of publication: Sebaoun, Laure; Maurizot, Victor; Granier, Thierry; Kauffmann, Brice; Huc, Ivan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 5
• Pages of publication: 2168 - 2174
• a: 13.922 ± 0.003 Å
• b: 22.269 ± 0.005 Å
• c: 30.117 ± 0.006 Å
• α: 90°
• β: 102.16 ± 0.03°
• γ: 90°
• Cell volume: 9128 ± 4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.1933
• Residual factor for significantly intense reflections: 0.1732
• Weighted residual factors for significantly intense reflections: 0.4199
• Weighted residual factors for all reflections included in the refinement: 0.4539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.758
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No