Information card for entry 4130971

Structure parameters

• Formula: C44 H74 N6 O7
• Calculated formula: C44 H74 N6 O7
• SMILES: O(C(C)(C)C)C(=O)N[C@@H]1C[C@H](C)CC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H]1C[C@H](C)CC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H]1C[C@H](C)CC[C@@H]1C(=O)NC
• Title of publication: 12/10-Helical β-Peptide with Dynamic Folding Propensity: Coexistence of Right- and Left-Handed Helices in an Enantiomeric Foldamer.
• Authors of publication: Shin, Seonho; Lee, Mihye; Guzei, Ilia A.; Kang, Young Kee; Choi, Soo Hyuk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13390 - 13395
• a: 11.5874 ± 0.0016 Å
• b: 23.587 ± 0.003 Å
• c: 16.789 ± 0.003 Å
• α: 90°
• β: 93.663 ± 0.01°
• γ: 90°
• Cell volume: 4579.3 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No