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Information card for entry 1543159
Preview
| Coordinates | 1543159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Diethyl 2-(4-cyano-5-(dimethylamino)-3-(4-nitrophenyl)-1H-pyrrol-2-yl)malonate |
|---|---|
| Formula | C20 H22 N4 O6 |
| Calculated formula | C20 H22 N4 O6 |
| SMILES | O(C(=O)C(c1[nH]c(N(C)C)c(C#N)c1c1ccc(N(=O)=O)cc1)C(=O)OCC)CC |
| Title of publication | A Three-Step Synthesis of Tetrasubstituted NH-Pyrroles. |
| Authors of publication | Reekie, Tristan A.; Donckele, Etienne J.; Manenti, Giorgio; Püntener, Salome; Trapp, Nils; Diederich, François |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 9 |
| Pages of publication | 2252 - 2255 |
| a | 9.5426 ± 0.0006 Å |
| b | 13.1663 ± 0.0009 Å |
| c | 16.2954 ± 0.001 Å |
| α | 90° |
| β | 101.215 ± 0.002° |
| γ | 90° |
| Cell volume | 2008.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 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 | 0.0789 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543159.cif |
| 184991 | 2016-08-05 | cif/ Updating files of 1543156, 1543157, 1543158, 1543159 Original log message: Adding full bibliography for 1543156--1543159.cif. |
1543159.cif |
| 182282 | 2016-04-28 | cif/ Adding structures of 1543159 via cif-deposit CGI script. |
1543159.cif |
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Users of the data should acknowledge the original authors of the
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