Information card for entry 4131489

Structure parameters

• Formula: C42 H85 N13 O9
• Calculated formula: C42 H85 N13 O9
• SMILES: CNC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@H](C(C)C)NC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@@H]1CCCN1C(=O)NC[C@H](C(C)C)NC(=O)OC(C)(C)C.O
• Title of publication: Helical Oligourea Foldamers as Powerful Hydrogen Bonding Catalysts for Enantioselective C-C Bond-Forming Reactions.
• Authors of publication: Bécart, Diane; Diemer, Vincent; Salaün, Arnaud; Oiarbide, Mikel; Nelli, Yella Reddy; Kauffmann, Brice; Fischer, Lucile; Palomo, Claudio; Guichard, Gilles
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 36
• Pages of publication: 12524 - 12532
• a: 13.9547 ± 0.0003 Å
• b: 16.1574 ± 0.0003 Å
• c: 22.4255 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5056.3 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No