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Information card for entry 1557986
Preview
| Coordinates | 1557986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | L-Proline 2,5-Dihydroxybenzoic Acid (1/1) |
|---|---|
| Formula | C12 H15 N O6 |
| Calculated formula | C12 H15 N O6 |
| SMILES | OC(=O)c1c(O)ccc(O)c1.[O-]C(=O)[C@H]1[NH2+]CCC1 |
| Title of publication | L-Proline 2,5-Dihydroxybenzoic Acid (1/1): A Zwitterion Co-crystal |
| Authors of publication | Aakeroy, Christer B.; Bahra, Gurmit S.; Brown, Chris R.; Hitchcock, Peter B.; Patell, Yasmin; Seddon, Kenneth R. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1995 |
| Journal volume | 49 |
| Pages of publication | 762 - 767 |
| a | 5.896 ± 0.002 Å |
| b | 11.486 ± 0.001 Å |
| c | 18.016 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1220.1 ± 0.5 Å3 |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557986.cif |
| 251394 | 2020-05-02 | cif/ Adding structures of 1557986 via cif-deposit CGI script. |
1557986.cif |
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Users of the data should acknowledge the original authors of the
structural data.