Information card for entry 2022273

Structure parameters

• Common name: Z‒Gly‒Aib‒Gly‒Aib‒OH
• Chemical name: <i>N</i>-(Benzoyloxycarbonyl)glycyl-α-aminoisobutyrylglycyl-α-aminoisobutyric acid
• Formula: C20 H30 N4 O8
• Calculated formula: C20 H30 N4 O8
• SMILES: c1(ccccc1)COC(=O)NCC(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)O.O
• Title of publication: Removing the C-terminal protecting group enlarges the crystal size: Z‒(Gly‒Aib)~2~‒OH·H~2~O
• Authors of publication: Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 12
• a: 11.071 ± 0.002 Å
• b: 18.892 ± 0.004 Å
• c: 13.115 ± 0.003 Å
• α: 90°
• β: 123.29 ± 0.03°
• γ: 90°
• Cell volume: 2292.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54181 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes