Information card for entry 1564321

Structure parameters

• Common name: peptide-Foldamer hybrid macrocycle
• Formula: C102.67 H88.67 Ca0.67 N25.67 O35.17 S6
• Calculated formula: C102.667 H88.6667 Ca0.666667 N25.6667 O35.1667 S6
• 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: 26.6387 ± 0.0009 Å
• b: 28.6958 ± 0.0006 Å
• c: 36.1958 ± 0.0012 Å
• α: 84.231 ± 0.002°
• β: 71.432 ± 0.003°
• γ: 87.032 ± 0.002°
• Cell volume: 26089.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2287
• Residual factor for significantly intense reflections: 0.1634
• Weighted residual factors for significantly intense reflections: 0.3564
• Weighted residual factors for all reflections included in the refinement: 0.4346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.97625 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No