Information card for entry 4029481

Structure parameters

• Formula: C58 H111 N19 O11
• Calculated formula: C58 H111 N19 O11
• SMILES: O=C(NC[C@@H](NC(=O)NC[C@H]1N(C(=O)NC[C@H]2N(C(=O)NC[C@H]3N(CCC3)C(=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)CCC2)CCC1)C(C)C)N[C@H](CNC(=O)N[C@@H](CC(C)C)CNC(=O)NC)C
• Title of publication: Synthesis and folding propensity of aliphatic oligoureas containing repeats of proline-type units.
• Authors of publication: Fremaux, Juliette; Kauffmann, Brice; Guichard, Gilles
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5494 - 5502
• a: 18.609 ± 0.004 Å
• b: 20 ± 0.004 Å
• c: 21.577 ± 0.004 Å
• α: 90°
• β: 107.06 ± 0.03°
• γ: 90°
• Cell volume: 7677 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2159
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No