Information card for entry 2019462

Structure parameters

• Chemical name: <i>N</i>-benzyloxycarbonyl-α-aminoisobutyryl-α-aminoisobutyryl-α-aminoisobutyryl-<i>L</i>-alanine <i>tert</i>-butyl ester
• Formula: C27 H42 N4 O7
• Calculated formula: C27 H42 N4 O7
• SMILES: O=C(NC(C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)OC(C)(C)C)C)(C)C)(C)C)(C)C)OCc1ccccc1
• Title of publication: The peptide <i>Z</i>-Aib-Aib-Aib-<small>L</small>-Ala-OtBu
• Authors of publication: Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 405 - 407
• a: 9.373 ± 0.0019 Å
• b: 17.032 ± 0.003 Å
• c: 19.032 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3038.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes