Information card for entry 4033869

Structure parameters

• Formula: C30 H31 N3 O3
• Calculated formula: C30 H31 N3 O3
• SMILES: O=C1CN(C2=C1N(C(=O)[C@H](O)N2[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: 12.8492 ± 0.0007 Å
• b: 23.7824 ± 0.0012 Å
• c: 8.4063 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2568.8 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299.15 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: 0.0564
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No