Information card for entry 7152257

Structure parameters

• Chemical name: 1-Pyreneacetyl-diethylglycyl-diethylglycinate para-nitrobenzyl ester
• Formula: C37 H39 N3 O6
• Calculated formula: C37 H39 N3 O6
• 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: 10.68181 ± 0.0001 Å
• b: 11.93226 ± 0.00015 Å
• c: 25.6913 ± 0.0003 Å
• α: 90°
• β: 93.4477 ± 0.0009°
• γ: 90°
• Cell volume: 3268.64 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1621
• 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: Yes
• Has Fobs: No