Information card for entry 2242576

Structure parameters

• Chemical name: 2-(2-{[(Benzyloxy)carbonyl]amino}acetamido)-2-methylpropanoic acid
• Formula: C14 H18 N2 O5
• Calculated formula: C14 H18 N2 O5
• SMILES: c1(ccccc1)COC(=O)NCC(=O)NC(C)(C)C(=O)O
• Title of publication: Crystal structures of <i>Z</i>‒Gly‒Aib‒O^{-^}·0.5Ca^2+^·H~2~O and <i>Z</i>‒Gly‒Aib‒OH
• Authors of publication: Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• Pages of publication: 1173 - 1177
• a: 9.526 ± 0.0019 Å
• b: 28.608 ± 0.006 Å
• c: 10.27 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2798.8 ± 1 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: 0.0419
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes