Information card for entry 1564322

Structure parameters

• Common name: hybrid Foldamer-peptide macrocycle
• Formula: C54.26 H54 Ca0.75 N14 O39.41 S3
• Calculated formula: C55 H57 Ca N14 O22 S3
• SMILES: S1CC(=O)NCc2nc(C(=O)Nc3c4nc(C(=O)NCc5nc(ccc5)C(=O)Nc5c6nc(C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=[O][Ca]([OH2])([OH2])([OH2])([OH2])[OH2])N[C@@H](C(=O)NCC(=O)O)C1)CCCCN)CC(C)C)cc(S(=O)(=O)[O-])c6ccc5)cc(S(=O)(=O)[O-])c4ccc3)ccc2
• Title of publication: Conformational interplay in hybrid peptide‒helical aromatic foldamer macrocycles
• Authors of publication: Dengler, Sebastian; Mandal, Pradeep K.; Allmendinger, Lars; Douat, Céline; Huc, Ivan
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 17.90824 ± 0.00009 Å
• b: 17.90824 ± 0.00009 Å
• c: 46.5216 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12920.8 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.1215
• Weighted residual factors for significantly intense reflections: 0.3408
• Weighted residual factors for all reflections included in the refinement: 0.3576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.714
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No