Information card for entry 4107794

Structure parameters

• Formula: C41 H62 N6 O9
• Calculated formula: C41 H62 N6 O9
• SMILES: O(C(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)OCc1ccccc1
• Title of publication: Crystallographic Characterization of Helical Secondary Structures in α/β-Peptides with 1:1 Residue Alternation
• Authors of publication: Soo Hyuk Choi; Ilia A. Guzei; Lara C. Spencer; Samuel H. Gellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6544 - 6550
• a: 10.2391 ± 0.0009 Å
• b: 21.1012 ± 0.0018 Å
• c: 10.6255 ± 0.0009 Å
• α: 90°
• β: 108.968 ± 0.001°
• γ: 90°
• Cell volume: 2171.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0458
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No