Information card for entry 4131491

Structure parameters

• Formula: C46 H78 F6 N14 O6 S
• Calculated formula: C46 H78 F6 N14 O6 S
• SMILES: S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@@H](C(C)C)CNC(=O)N1[C@@H](CCC1)CNC(=O)N[C@@H](CC(C)C)CN=C([O-])[NH2+][C@@H](C(C)C)CNC(=O)N[C@@H](C)CNC(=O)N[C@@H](CC(C)C)CNC(=O)NC
• 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: 15.2126 ± 0.0008 Å
• b: 15.6715 ± 0.0005 Å
• c: 23.6347 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5634.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1131
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2249
• Weighted residual factors for all reflections included in the refinement: 0.2685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No