Information card for entry 4107800

Structure parameters

• Formula: C55.5 H84.5 Cl4.5 N9 O12
• Calculated formula: C55 H84 Cl3 N9 O12
• SMILES: O(C(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)OCc1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Crystallographic Characterization of Helical Secondary Structures in α/β-Peptides with 1:1 Residue Alternation
• 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: 2008
• Journal volume: 130
• Pages of publication: 6544 - 6550
• a: 15.4249 ± 0.0009 Å
• b: 15.4249 ± 0.0009 Å
• c: 55.881 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13295.6 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.2791
• Weighted residual factors for all reflections included in the refinement: 0.2851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No