Information card for entry 1564323

Structure parameters

• Common name: peptide-Foldamer-hybrid
• Formula: C58.25 H54.88 N15.62 O18.83 S3.02
• Calculated formula: C58.25 H54.875 N15.625 O18.8275 S3.004
• 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: 26.454 ± 0.0002 Å
• b: 27.9371 ± 0.0002 Å
• c: 30.9544 ± 0.0002 Å
• α: 90.9437 ± 0.0006°
• β: 92.5505 ± 0.0006°
• γ: 91.4316 ± 0.0006°
• Cell volume: 22843.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.97625 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No