Information card for entry 4107791

Structure parameters

• Formula: C32 H48 N4 O7
• Calculated formula: C32 H48 N4 O7
• SMILES: O(C(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)OCc1ccccc1
• 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: 11.1738 ± 0.0002 Å
• b: 11.1738 ± 0.0002 Å
• c: 46.6887 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5048.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No