Information card for entry 1550766

Structure parameters

• Formula: C101 H126.5 Cl1.5 N20 O20.5
• Calculated formula: C101 H126.5 Cl1.5 N20 O20.5
• SMILES: ClC(Cl)Cl.Oc1c(c(O)c2cc1[C@@H](c1cc([C@@H](c3cc([C@@H](c4cc([C@@H]2CC(C)C)c(O)c(c4O)/C=N/NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N)CC(C)C)c(O)c(c3O)/C=N/NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N)CC(C)C)c(O)c(c1O)/C=N/NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N)CC(C)C)/C=N/NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N.OC
• Title of publication: Peptide-based capsules with chirality-controlled functionalized interiors ‒ rational design and amplification from dynamic combinatorial libraries
• Authors of publication: Jędrzejewska, Hanna; Szumna, Agnieszka
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 36.06 Å
• b: 35.48 Å
• c: 22.49 Å
• α: 90°
• β: 101.5°
• γ: 90°
• Cell volume: 28196.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2692
• Weighted residual factors for all reflections included in the refinement: 0.3023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No