Information card for entry 4103963

Structure parameters

• Formula: C49 H67 Br N6 O9
• Calculated formula: C49 H67 Br N6 O9
• SMILES: Brc1ccc(cc1)COC(=O)C(NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H]1CCC[C@@H]1NC(=O)OC(C)(C)C)Cc1ccccc1)(C)C
• Title of publication: Crystallographic Characterization of Helical Secondary Structures in 2:1 and 1:2 α/β-Peptides
• 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: 2009
• Journal volume: 131
• Pages of publication: 2917 - 2924
• a: 18.5023 ± 0.001 Å
• b: 18.5023 ± 0.001 Å
• c: 32.418 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9611 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No