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Information card for entry 1543158
Preview
| Coordinates | 1543158.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | diethyl 2-(5-amino-4-cyano-3-(4-(dimethylamino)phenyl)thiophen-2-yl)malonate |
|---|---|
| Formula | C20 H23 N3 O4 S |
| Calculated formula | C20 H23 N3 O4 S |
| SMILES | s1c(C(C(=O)OCC)C(=O)OCC)c(c2ccc(N(C)C)cc2)c(c1N)C#N |
| 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 | 8.514 ± 0.0003 Å |
| b | 22.5 ± 0.0007 Å |
| c | 11.0395 ± 0.0004 Å |
| α | 90° |
| β | 107.154 ± 0.001° |
| γ | 90° |
| Cell volume | 2020.71 ± 0.12 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1543158.cif |
| 184991 | 2016-08-05 | cif/ Updating files of 1543156, 1543157, 1543158, 1543159 Original log message: Adding full bibliography for 1543156--1543159.cif. |
1543158.cif |
| 182281 | 2016-04-28 | cif/ Adding structures of 1543158 via cif-deposit CGI script. |
1543158.cif |
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Users of the data should acknowledge the original authors of the
structural data.