Information card for entry 4120585

Structure parameters

• Formula: C40 H46 N6 O9
• Calculated formula: C40 H46 N6 O9
• SMILES: c1(cc(c(c(c1)C)Nc1c(cc(c(c1)Nc1c(cc(cc1C)NC(=O)c1c(cc(c(c1)OCC(C)C)C(=O)OCC)OCC(C)C)C)N(=O)=O)N(=O)=O)C)N
• 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: 21.202 ± 0.004 Å
• b: 15.209 ± 0.003 Å
• c: 24.506 ± 0.005 Å
• α: 90°
• β: 95.07 ± 0.03°
• γ: 90°
• Cell volume: 7871 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2776
• Weighted residual factors for all reflections included in the refinement: 0.3037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No