Information card for entry 7158836

Structure parameters

• Chemical name: N-isobutyl ACPC tetramer
• Formula: C46 H78 F3 N5 O7
• Calculated formula: C46 H78 F3 N5 O7
• SMILES: O=C(N([C@H]1[C@H](C(=O)N(C)C)CCC1)CC(C)C)[C@H]1[C@H](N(C(=O)[C@@H]2CCC[C@H]2N(C(=O)[C@H]2[C@H](N(C(=O)C)CC(C)C)CCC2)CC(C)C)CC(C)C)CCC1.FC(F)(F)C(=O)O
• Title of publication: Residue-based program of a β-peptoid twisted strand shape via a cyclopentane constraint
• Authors of publication: Kim, Jungyeon; Kobayashi, Hiroka; Yokomine, Marin; Shiratori, Yota; Ueda, Takumi; Takeuchi, Koh; Umezawa, Koji; Kuroda, Daisuke; Tsumoto, Kouhei; Morimoto, Jumpei; Sando, Shinsuke
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 9.3139 ± 0.0003 Å
• b: 10.3854 ± 0.0003 Å
• c: 24.6159 ± 0.0007 Å
• α: 90°
• β: 90.422 ± 0.002°
• γ: 90°
• Cell volume: 2381 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0556
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No