Information card for entry 4103965

Structure parameters

• Formula: C50 H77.5 Br N7 O10.75
• Calculated formula: C47 H70 Br N7 O10
• SMILES: Brc1ccc(COC(=O)C(NC(=O)[C@@H]2[C@@H](NC(=O)[C@@H]3[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4[C@@H](NC(=O)[C@@H]5[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)(C)C)CCC5)CCC4)C)CCC3)CCC2)(C)C)cc1
• 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: 12.226 ± 0.003 Å
• b: 10.535 ± 0.003 Å
• c: 20.547 ± 0.005 Å
• α: 90°
• β: 96.332 ± 0.004°
• γ: 90°
• Cell volume: 2630.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No