Information card for entry 7152258

Structure parameters

• Chemical name: 1-Pyreneacetyl-(Deg)5-O-pNO2Bzl
• Formula: C55 H72 N6 O9
• Calculated formula: C55 H72 N6 O9
• SMILES: c1(ccc2c3c1ccc1cccc(c31)cc2)CC(=O)NC(CC)(CC)C(=O)NC(CC)(CC)C(=O)NC(CC)(CC)C(=O)NC(CC)(CC)C(=O)NC(CC)(CC)C(=O)OCc1ccc(cc1)N(=O)=O
• 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: 10.0556 ± 0.0002 Å
• b: 23.1736 ± 0.0005 Å
• c: 11.9038 ± 0.0002 Å
• α: 90°
• β: 98.01 ± 0.002°
• γ: 90°
• Cell volume: 2746.81 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No