Information card for entry 4120577

Structure parameters

• Formula: C22 H22 N4 O4
• Calculated formula: C22 H22 N4 O4
• SMILES: c1(c(cccc1C)C)Nc1c(cc(c(c1)Nc1c(cccc1C)C)N(=O)=O)N(=O)=O
• 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: 11.9493 ± 0.0009 Å
• b: 13.2285 ± 0.0009 Å
• c: 15.9117 ± 0.0011 Å
• α: 103.066 ± 0.004°
• β: 112.628 ± 0.005°
• γ: 104.644 ± 0.005°
• Cell volume: 2093.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No