Information card for entry 4103168

Structure parameters

• Formula: C39 H65 Cl3 N4 O7
• Calculated formula: C39 H65 Cl3 N4 O7
• SMILES: O(C(C)(C)C)C(=O)N[C@H]1CC(C)(C)C[C@@H]1C(=O)N[C@H]1CC(C)(C)C[C@@H]1C(=O)N[C@H]1CC(C)(C)C[C@@H]1C(=O)N[C@H]1CC(C)(C)C[C@@H]1C(=O)OC.C(Cl)(Cl)Cl
• Title of publication: Crystallographic Characterization of 12-Helical Secondary Structure in β-Peptides Containing Side Chain Groups
• 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: 2010
• Journal volume: 132
• Pages of publication: 13879 - 13885
• a: 10.5593 ± 0.0002 Å
• b: 18.815 ± 0.0004 Å
• c: 22.6797 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4505.85 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No