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Information card for entry 2020994
Preview
| Coordinates | 2020994.cif |
|---|---|
| Structure factors | 2020994.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-<i>tert</i>-Butyl-5-[(2,4-dichlorobenzyl)amino]-1<i>H</i>-pyrrole-3-carbonitrile |
|---|---|
| Formula | C16 H17 Cl2 N3 |
| Calculated formula | C16 H17 Cl2 N3 |
| SMILES | Clc1cc(Cl)c(cc1)CNc1n(cc(c1)C#N)C(C)(C)C |
| 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 | 8.97 ± 0.0012 Å |
| b | 9.3244 ± 0.0012 Å |
| c | 10.4645 ± 0.0014 Å |
| α | 105.057 ± 0.012° |
| β | 103.589 ± 0.012° |
| γ | 95.078 ± 0.011° |
| Cell volume | 811 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0663 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2020994.cif 2020994.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.