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Information card for entry 7212516
Preview
| Coordinates | 7212516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | L-glutamyl-L-cysteinylglycine |
|---|---|
| Chemical name | L-glutamyl-L-cysteinylglycine |
| Formula | C10 H17 N3 O6 S |
| Calculated formula | C10 H17 N3 O6 S |
| SMILES | SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)[O-])[NH3+] |
| Title of publication | Pressure induced phase transitions in the tripeptide glutathione to 5.24 GPa: the crystal structure of glutathione-II at 2.94 GPa and glutathione-III at 3.70 GPa |
| Authors of publication | Moggach, Stephen A.; Lennie, Alistair R.; Morrison, Carole A.; Richardson, Patricia; Stefanowicz, Fiona A.; Warren, John E. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 2587 |
| a | 5.2748 ± 0.0002 Å |
| b | 8.3459 ± 0.0003 Å |
| c | 25.496 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1122.41 ± 0.14 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0212 |
| Weighted residual factors for all reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.034 |
| Weighted residual factors for all reflections included in the refinement | 0.0449 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1146 |
| Diffraction radiation wavelength | 0.4767 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212516.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7212516.cif |
| 93076 | 2014-01-12 | cif/ Adding structures of 7212513, 7212514, 7212515, 7212516 via cif-deposit CGI script. |
7212516.cif |
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Users of the data should acknowledge the original authors of the
structural data.