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Information card for entry 2242575
Preview
| Coordinates | 2242575.cif |
|---|---|
| Structure factors | 2242575.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242575.cif 2242575.hkl |
| 223448 | 2019-11-07 | cif/2 Fixing Z values and formulae |
2242575.cif 2242575.hkl |
| 209275 | 2018-07-26 | cif/ hkl/ Adding structures of 2242575, 2242576 via cif-deposit CGI script. |
2242575.cif 2242575.hkl |
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Users of the data should acknowledge the original authors of the
structural data.