Information card for entry 7109584

Structure parameters

• Formula: C45 H91 N15 O9.5
• Calculated formula: C45 H91.5 N15 O9.5
• SMILES: N(C(=O)NC[C@@H](NC(=O)NC[C@@H](NC(=O)NC(CNC(=O)NC[C@@H](NC(=O)NC[C@@H](NC(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(C)C)C)CC(C)C)(C)C)C(C)C)C)[C@H](CNC(=O)NC)CC(C)C.O
• Title of publication: Influence of achiral units with gem-dimethyl substituents on the helical character of aliphatic oligourea foldamers
• Authors of publication: Juliette Fremaux; Christel Dolain; Brice Kauffmann; Jonathan Clayden; Gilles Guichard
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7415
• a: 14.2758 ± 0.0007 Å
• b: 10.502 ± 0.0007 Å
• c: 39.927 ± 0.003 Å
• α: 90°
• β: 90.983 ± 0.006°
• γ: 90°
• Cell volume: 5985.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No