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Information card for entry 2214316
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| Coordinates | 2214316.cif |
|---|---|
| Structure factors | 2214316.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Acetyl-5-(4-fluorophenyl)-3-(4-nitrophenyl)-2-pyrazoline |
|---|---|
| Formula | C17 H14 F N3 O3 |
| Calculated formula | C17 H14 F N3 O3 |
| SMILES | c1cc(ccc1C1CC(c2cccc(c2)N(=O)=O)=NN1C(=O)C)F |
| Title of publication | 1-Acetyl-5-(4-fluorophenyl)-3-(4-nitrophenyl)-2-pyrazoline |
| Authors of publication | Huan-Mei Guo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 7 |
| Pages of publication | o3179 - o3179 |
| a | 5.7992 ± 0.0011 Å |
| b | 16.661 ± 0.003 Å |
| c | 16.056 ± 0.003 Å |
| α | 90° |
| β | 99.387 ± 0.002° |
| γ | 90° |
| Cell volume | 1530.6 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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