Information card for entry 4103169

Structure parameters

• Formula: C40 H60 N4 O7
• Calculated formula: C40 H60 N4 O7
• SMILES: O(C(C)(C)C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CC(C)(C)C[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CC(C)(C)C[C@@H]1C(=O)OCc1ccccc1
• 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: 9.491 ± 0.003 Å
• b: 9.624 ± 0.003 Å
• c: 11.899 ± 0.004 Å
• α: 94.225 ± 0.005°
• β: 93.287 ± 0.005°
• γ: 112.31 ± 0.005°
• Cell volume: 998.5 ± 0.6 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No