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Information card for entry 1513738
Preview
| Coordinates | 1513738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 N2 O3 |
|---|---|
| Calculated formula | C14 H12 N2 O3 |
| SMILES | Oc1c(=O)ccn(c1C)Cc1nc2c(o1)cccc2 |
| Title of publication | 3-Hydroxy-4-pyridinone derivatives as metal ion and amyloid binding agents. |
| Authors of publication | Telpoukhovskaia, Maria A.; Rodríguez-Rodríguez, Cristina; Cawthray, Jacqueline F.; Scott, Lauren E.; Page, Brent D. G.; Alí-Torres, Jorge; Sodupe, Mariona; Bailey, Gwendolyn A.; Patrick, Brian O.; Orvig, Chris |
| Journal of publication | Metallomics : integrated biometal science |
| Year of publication | 2014 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 249 - 262 |
| a | 7.1289 ± 0.0009 Å |
| b | 7.1436 ± 0.001 Å |
| c | 13.037 ± 0.002 Å |
| α | 82.538 ± 0.004° |
| β | 83.524 ± 0.004° |
| γ | 61.968 ± 0.004° |
| Cell volume | 580.05 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513738.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513738.cif |
| 105589 | 2014-03-12 | cif/ Adding structures of 1513737, 1513738, 1513739, 1513740, 1513741, 1513742, 1513743, 1513744 via cif-deposit CGI script. |
1513738.cif |
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Users of the data should acknowledge the original authors of the
structural data.