Information card for entry 4131487

Structure parameters

• Formula: C44 H76 F6 N14 O7.5
• Calculated formula: C44 H76 F6 N14 O7.5
• 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](NC(=O)NC[C@@H](NC(=O)NC[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C)C)CC(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: 26.85 ± 0.005 Å
• b: 12.056 ± 0.002 Å
• c: 36.707 ± 0.007 Å
• α: 90°
• β: 109.18 ± 0.03°
• γ: 90°
• Cell volume: 11223 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No