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Information card for entry 2020990
Preview
| Coordinates | 2020990.cif |
|---|---|
| Structure factors | 2020990.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-<i>tert</i>-butyl-5-[(4-chlorobenzylidene)amino]-1<i>H</i>-pyrrole-3-carbonitrile |
|---|---|
| Formula | C16 H16 Cl N3 |
| Calculated formula | C16 H16 Cl N3 |
| SMILES | Clc1ccc(/C=N/c2n(cc(c2)C#N)C(C)(C)C)cc1 |
| Title of publication | A series of (<i>E</i>)-5-(arylideneamino)-1-<i>tert</i>-butyl-1<i>H</i>-pyrrole-3-carbonitriles and their reduction products to secondary amines: syntheses and X-ray structural studies |
| Authors of publication | Macías, Mario A.; Castillo, Juan-Carlos; Portilla, Jaime |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 82 - 93 |
| a | 8.8317 ± 0.0014 Å |
| b | 24.261 ± 0.003 Å |
| c | 6.9706 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1493.6 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 57 |
| Hermann-Mauguin space group symbol | P b c m |
| Hall space group symbol | -P 2c 2b |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1325 |
| Weighted residual factors for all reflections included in the refinement | 0.1393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205711 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 2020990, 2020991, 2020992, 2020993, 2020994 via cif-deposit CGI script. |
2020990.cif 2020990.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.