Information card for entry 7109585

Structure parameters

• Formula: C50 H101 N17 O12
• Calculated formula: C50 H101 N17 O12
• SMILES: O=C(N[C@H](CNC(=O)N[C@@H](CC(C)C)CNC(=O)NC)C)NC[C@@H](NC(=O)NC(CNC(=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.O.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: 10.658 ± 0.002 Å
• b: 18.807 ± 0.004 Å
• c: 17.672 ± 0.004 Å
• α: 90°
• β: 106.39 ± 0.03°
• γ: 90°
• Cell volume: 3398.3 ± 1.3 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: 0.1028
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No