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Information card for entry 1543156
Preview
| Coordinates | 1543156.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Diethyl 2 -(3-(4-aminophenyl)-4-cyano-5-(dimethylamino)-1H-pyrrol-2-yl)malonate |
|---|---|
| Formula | C20 H24 N4 O4 |
| Calculated formula | C20 H24 N4 O4 |
| SMILES | O(C(=O)C(C(=O)OCC)c1[nH]c(N(C)C)c(C#N)c1c1ccc(N)cc1)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 | 7.8318 ± 0.0006 Å |
| b | 10.2287 ± 0.0009 Å |
| c | 13.5191 ± 0.0012 Å |
| α | 108.782 ± 0.003° |
| β | 106.051 ± 0.003° |
| γ | 94.161 ± 0.003° |
| Cell volume | 969.7 ± 0.15 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
1543156.cif |
| 184991 | 2016-08-05 | cif/ Updating files of 1543156, 1543157, 1543158, 1543159 Original log message: Adding full bibliography for 1543156--1543159.cif. |
1543156.cif |
| 182279 | 2016-04-28 | cif/ Adding structures of 1543156 via cif-deposit CGI script. |
1543156.cif |
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Users of the data should acknowledge the original authors of the
structural data.