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Information card for entry 1520261
Preview
| Coordinates | 1520261.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H20 Cl F N4 O3 |
|---|---|
| Calculated formula | C20 H20 Cl F N4 O3 |
| SMILES | c1(c(nccc1)NCc1c(cccc1F)Cl)C(=O)NN1C(=O)C(C1=O)(CC)CC |
| Title of publication | A unified approach toward the rational design of selective low nanomolar human neutrophil elastase inhibitors |
| Authors of publication | Areias, L. R. P.; Ruivo, E. F. P.; Gonçalves, L. M.; Duarte, M. T.; André, V.; Moreira, R.; Lucas, S. D.; Guedes, R. C. |
| Journal of publication | RSC Advances |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 64 |
| Pages of publication | 51717 - 51721 |
| a | 22.318 ± 0.004 Å |
| b | 10.108 ± 0.003 Å |
| c | 9.029 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2036.9 ± 1.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0974 |
| Residual factor for significantly intense reflections | 0.0812 |
| Weighted residual factors for significantly intense reflections | 0.2212 |
| Weighted residual factors for all reflections included in the refinement | 0.2366 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282777 (current) | 2023-04-20 | cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M. |
1520261.cif |
| 176428 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
1520261.cif |
| 137887 | 2015-06-04 | cif/ Adding structures of 1520261, 1520262 via cif-deposit CGI script. |
1520261.cif |
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Users of the data should acknowledge the original authors of the
structural data.