Information card for entry 7152259

Structure parameters

• Chemical name: 1-Pyreneacetyl-(Aib)5-OtBu
• Formula: C42 H55 N5 O7
• Calculated formula: C42 H55 N5 O7
• SMILES: c1(ccc2c3c1ccc1cccc(c31)cc2)CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC(C)(C)C
• Title of publication: Novel peptide foldameric motifs: a step forward in our understanding of the fully-extended conformation/3(10)-helix coexistence.
• Authors of publication: Formaggio, Fernando; Crisma, Marco; Ballano, Gema; Peggion, Cristina; Venanzi, Mariano; Toniolo, Claudio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2413 - 2421
• a: 11.591 ± 0.0008 Å
• b: 12.462 ± 0.0008 Å
• c: 15.4573 ± 0.0012 Å
• α: 97.958 ± 0.001°
• β: 107.43 ± 0.001°
• γ: 91.224 ± 0.001°
• Cell volume: 2105.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No