Information card for entry 7159012

Structure parameters

• Formula: C55 H91 Cl3 N6 O9
• Calculated formula: C55 H91 Cl3 N6 O9
• SMILES: ClC(Cl)Cl.O=C(OC(C)(C)C)N[C@H](C)[C@@H]1[C@H](C1)[C@@H](C)C(=O)N[C@H](C)[C@H]1C[C@@H]1[C@@H](C)C(=O)N[C@H](C)[C@H]1C[C@@H]1[C@@H](C)C(=O)N[C@H](C)[C@H]1C[C@@H]1[C@@H](C)C(=O)N[C@H](C)[C@H]1C[C@@H]1[C@@H](C)C(=O)N[C@H](C)[C@@H]1[C@H](C1)[C@@H](C)C(=O)OC
• Title of publication: Helix-forming aliphatic homo-δ-peptide foldamers based on the conformational restriction effects of cyclopropane.
• Authors of publication: Nagata, Makoto; Watanabe, Mizuki; Doi, Ryohei; Uemura, Mai; Ochiai, Nanase; Ichinose, Wataru; Fujiwara, Koichi; Sato, Yoshihiro; Kameda, Tomoshi; Takeuchi, Koh; Shuto, Satoshi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 970 - 980
• a: 9.84115 ± 0.00018 Å
• b: 34.7841 ± 0.0006 Å
• c: 10.1782 ± 0.00018 Å
• α: 90°
• β: 117.487 ± 0.008°
• γ: 90°
• Cell volume: 3090.8 ± 0.2 ų
• Cell temperature: 133 K
• Ambient diffraction temperature: 133.15 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: 0.0941
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No