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Information card for entry 2018951
Preview
| Coordinates | 2018951.cif |
|---|---|
| Structure factors | 2018951.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | L-prolyl-L-serine |
|---|---|
| Chemical name | (<i>S</i>)-3-Hydroxy-2-[(<i>S</i>)-pyrrolidine-2-carboxamido]propanoic acid |
| Formula | C8 H16 N2 O5 |
| Calculated formula | C8 H16 N2 O5 |
| SMILES | O=C(N[C@@H](CO)C(=O)[O-])[C@H]1[NH2+]CCC1.O |
| Title of publication | A water wire in <small>L</small>-prolyl-<small>L</small>-serine monohydrate |
| Authors of publication | Görbitz, Carl Henrik; Yadav, Vitthal N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | 556 - 559 |
| a | 5.3101 ± 0.0012 Å |
| b | 29.081 ± 0.007 Å |
| c | 6.6757 ± 0.0015 Å |
| α | 90° |
| β | 90.829 ± 0.003° |
| γ | 90° |
| Cell volume | 1030.8 ± 0.4 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018951.cif 2018951.hkl |
| 180858 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018951.cif 2018951.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018951.cif 2018951.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018951.cif 2018951.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018951.cif 2018951.hkl |
| 86477 | 2013-07-11 | cif/ Adding structures of 2018951 via cif-deposit CGI script. |
2018951.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.