Information card for entry 2020305

Structure parameters

• Chemical name: Glycyl-α-aminoisobutyryl-glycyl-α-aminoisobutyric acid <i>tert</i>-butyl ester
• Formula: C16 H30 N4 O5
• Calculated formula: C16 H30 N4 O5
• SMILES: NCC(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)OC(C)(C)C
• Title of publication: The first N-terminal unprotected (Gly-Aib)~<i>n~</i> peptide: H-Gly-Aib-Gly-Aib-O<i>t</i>Bu
• Authors of publication: Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• a: 9.35 ± 0.0019 Å
• b: 15.95 ± 0.003 Å
• c: 26.07 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3887.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.65253 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes