Information card for entry 4111919

Structure parameters

• Formula: C128 H129 N17 O20
• Calculated formula: C128 H129 N17 O20
• SMILES: c1(ccccc1)[C@H](C(=O)OC)NC(=O)c1cc(c2c(n1)c(ccc2)NC(=O)c1cc(c2c(n1)c(ccc2)NC(=O)c1cc(c2c(n1)c(ccc2)NC(=O)c1cc(c2c(n1)c(ccc2)NC(=O)c1cc(c2c(n1)c(ccc2)NC(=O)c1cc(c2c(n1)c(ccc2)NC(=O)c1cc(c2c(n1)c(ccc2)NC(=O)c1cc(c2c(n1)c(ccc2)N(=O)=O)OCC(C)C)OCC(C)C)OCC(C)C)OCC(C)C)OCC(C)C)OCC(C)C)OCC(C)C)OCC(C)C.Cc1ccccc1
• Title of publication: Chiral Induction in Quinoline-Derived Oligoamide Foldamers: Assignment of Helical Handedness and Role of Steric Effects
• Authors of publication: Christel Dolain; Hua Jiang; Jean-Michel Léger; Philippe Guionneau; Ivan Huc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 12943 - 12951
• a: 17.126 ± 0.001 Å
• b: 19.1 ± 0.001 Å
• c: 20.095 ± 0.001 Å
• α: 74.62°
• β: 78.47 ± 0.01°
• γ: 84.68°
• Cell volume: 6204.4 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.188
• Residual factor for significantly intense reflections: 0.1484
• Weighted residual factors for significantly intense reflections: 0.372
• Weighted residual factors for all reflections included in the refinement: 0.4119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.552
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No