Information card for entry 7104476

Structure parameters

• Common name: Z-Aib-(D,L)-AlaT-Aib-OtBu
• Chemical name: Benzyloxycarbonyl-/a-aminoisobutyryl-(D,L)- alanylthymine-/a-aminoisobutyric acid tert-butyl ester
• Formula: C28 H39 N5 O8
• Calculated formula: C28 H39 N5 O8
• SMILES: c1(ccccc1)COC(=O)NC(C)(C)C(=O)NC(CN1C(=O)NC(=O)C(=C1)C)C(=O)NC(C)(C)C(=O)OC(C)(C)C
• Title of publication: Conformationally controlled, thymine-based alpha-nucleopeptides.
• Authors of publication: Geotti-Bianchini, Piero; Crisma, Marco; Peggion, Cristina; Bianco, Alberto; Formaggio, Fernando
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 3178 - 3180
• a: 12.341 ± 0.003 Å
• b: 17.198 ± 0.004 Å
• c: 14.434 ± 0.003 Å
• α: 90°
• β: 93.36 ± 0.06°
• γ: 90°
• Cell volume: 3058.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No