Information card for entry 4130969

Structure parameters

• Formula: C41 H67 N5 O8
• Calculated formula: C41 H67 N5 O8
• SMILES: O(C(C)(C)C)C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C(=O)OC.O(C(C)(C)C)C(=O)N[C@@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C(=O)OC
• 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: 12.826 ± 0.004 Å
• b: 16.245 ± 0.005 Å
• c: 21.953 ± 0.006 Å
• α: 89.214 ± 0.012°
• β: 89.3 ± 0.015°
• γ: 89.609 ± 0.013°
• Cell volume: 4573 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No