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Information card for entry 2242060
Preview
| Coordinates | 2242060.cif |
|---|---|
| Structure factors | 2242060.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 4-nitro-1-(4-pentynyl)-1<i>H</i>-pyrrole-2-carboxylate |
|---|---|
| Formula | C12 H14 N2 O4 |
| Calculated formula | C12 H14 N2 O4 |
| SMILES | O=C(OCC)c1n(cc(N(=O)=O)c1)CCCC#C |
| Title of publication | Four pyrrole derivatives used as building blocks in the synthesis of minor-groove binders |
| Authors of publication | Kennedy, Alan R.; Khalaf, Abedawn I.; Scott, Fraser J.; Suckling, Colin J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 254 - 259 |
| a | 7.8839 ± 0.0004 Å |
| b | 16.1443 ± 0.0007 Å |
| c | 10.2058 ± 0.0005 Å |
| α | 90° |
| β | 104.472 ± 0.005° |
| γ | 90° |
| Cell volume | 1257.78 ± 0.11 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0588 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242060.cif 2242060.hkl |
| 193932 | 2017-03-05 | cif/ hkl/ Adding structures of 2242059, 2242060, 2242061, 2242062 via cif-deposit CGI script. |
2242060.cif 2242060.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.