Information card for entry 4033872

Structure parameters

• Formula: C60 H66 N6 O6
• Calculated formula: C60 H66 N6 O6
• SMILES: C1C(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N1[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1
• Title of publication: Reverse Turn and Loop Secondary Structures in Stereodefined Cyclic Peptoid Scaffolds.
• Authors of publication: D'Amato, Assunta; Pierri, Giovanni; Tedesco, Consiglia; Della Sala, Giorgio; Izzo, Irene; Costabile, Chiara; De Riccardis, Francesco
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10911 - 10928
• a: 10.962 ± 0.004 Å
• b: 19.047 ± 0.005 Å
• c: 12.85 ± 0.004 Å
• α: 90°
• β: 97.523 ± 0.017°
• γ: 90°
• Cell volume: 2659.9 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0371
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No