Information card for entry 7152767

Structure parameters

• Formula: C26 H36 N6 O6
• Calculated formula: C26 H36 N6 O6
• SMILES: n12nnc(c1)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC2)C(=O)OC)CC(C)C)NC(=O)OCc1ccccc1
• Title of publication: New cylindrical peptide assemblies defined by extended parallel β-sheets.
• Authors of publication: Pehere, Ashok D.; Sumby, Christopher J.; Abell, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 425 - 429
• a: 4.9166 ± 0.0006 Å
• b: 13.1195 ± 0.0013 Å
• c: 42.105 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2715.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1602
• Residual factor for significantly intense reflections: 0.1039
• Weighted residual factors for significantly intense reflections: 0.2379
• Weighted residual factors for all reflections included in the refinement: 0.2792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No