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Information card for entry 2311681
Preview
| Coordinates | 2311681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H12 Cl N3 O3 |
|---|---|
| Calculated formula | C11 H12 Cl N3 O3 |
| SMILES | c1[nH+]ccn1CC(c1ccc(cc1)N(=O)=O)O.[Cl-] |
| Title of publication | How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling. |
| Authors of publication | Carletta, Andrea; Tilborg, Anaëlle; Moineaux, Laurence; de Ruyck, Jérôme; Basile, Livia; Salerno, Loredana; Romeo, Giuseppe; Wouters, Johan; Guccione, Salvatore |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | Pt 4 |
| Pages of publication | 447 - 454 |
| a | 21.91 ± 0.0007 Å |
| b | 8.0131 ± 0.0003 Å |
| c | 14.3802 ± 0.0004 Å |
| α | 90° |
| β | 97.325 ± 0.003° |
| γ | 90° |
| Cell volume | 2504.08 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311681.cif |
| 246080 | 2019-12-26 | cif/ Adding structures of 2311677, 2311678, 2311679, 2311680, 2311681 via cif-deposit CGI script. |
2311681.cif |
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Users of the data should acknowledge the original authors of the
structural data.