Information card for entry 4103961

Structure parameters

• Formula: C49 H74 Br Cl3 N8 O11
• Calculated formula: C49 H74 Br Cl3 N8 O11
• SMILES: Brc1ccc(COC(=O)C(NC(=O)[C@@H]2[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]3[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]4[C@@H](NC(=O)OC(C)(C)C)CCC4)(C)C)C)CCC3)(C)C)C)CCC2)(C)C)cc1.C(Cl)(Cl)Cl
• 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: 21.942 ± 0.002 Å
• b: 25.008 ± 0.003 Å
• c: 10.216 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5605.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.2071
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No