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Information card for entry 2006067
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| Coordinates | 2006067.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C12 H12 F3 N3 O3 |
|---|---|
| Calculated formula | C12 H12 F3 N3 O3 |
| SMILES | N1(CCCC1)c1ccc(cc1NC(=O)C(F)(F)F)N(=O)=O |
| Title of publication | <i>N</i>-(5-Nitro-2-pyrrolidinylphenyl)trifluoroacetamide |
| Authors of publication | Yanes, C.; Torres, M.; López-Rodríguez, M.; Núñez, P.; Brito, I. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 4 |
| Pages of publication | 492 - 493 |
| a | 8.192 ± 0.003 Å |
| b | 19.278 ± 0.005 Å |
| c | 16.952 ± 0.002 Å |
| α | 90° |
| β | 100.2 ± 0.2° |
| γ | 90° |
| Cell volume | 2635 ± 2 Å3 |
| Cell temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.137 |
| Goodness-of-fit parameter for significantly intense reflections | 0.635 |
| Diffraction radiation wavelength | 1.54055 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.