Information card for entry 2242575

Structure parameters

• Chemical name: Calcium(II) bis[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-2-methylpropanoate] monohydrate
• Formula: C28 H38 Ca N4 O12
• Calculated formula: C28 H38 Ca N4 O12
• SMILES: [Ca]12([O]=C(OCc3ccccc3)NCC(=O)NC(C)(C)C(=O)O1)([O]=C(OCc1ccccc1)NCC(=O)NC(C)(C)C(=O)O2)([OH2])[OH2]
• 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: 14.996 ± 0.003 Å
• b: 5.574 ± 0.0011 Å
• c: 20.607 ± 0.004 Å
• α: 90°
• β: 112.55 ± 0.03°
• γ: 90°
• Cell volume: 1590.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.09
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.59038 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes