Information card for entry 4103966

Structure parameters

• Formula: C66 H103 Br N10 O14
• Calculated formula: C66 H103 Br N10 O14
• 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)[C@@H]6[C@@H](NC(=O)[C@@H]7[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)CCC7)CCC6)(C)C)CCC5)CCC4)C)CCC3)CCC2)(C)C)cc1.O(CC)CC
• 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: 10.3917 ± 0.0003 Å
• b: 19.5378 ± 0.0005 Å
• c: 17.2657 ± 0.0004 Å
• α: 90°
• β: 96.8006 ± 0.0004°
• γ: 90°
• Cell volume: 3480.81 ± 0.16 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: 0.0368
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No