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Information card for entry 2008272
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| Coordinates | 2008272.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | [1-(4-methylphenylazo)-2-oxo-2-phenylethyl)-(4-acetanilide) sulfone |
|---|---|
| Formula | C23 H21 N3 O4 S |
| Calculated formula | C23 H21 N3 O4 S |
| SMILES | CC(=O)Nc1ccc(cc1)S(=O)(=O)C(=N\Nc1ccc(cc1)C)/C(=O)c1ccccc1 |
| Title of publication | X-ray investigations of sulfur-containing fungicides. I. 4'-{[Benzoyl(4-tolylhydrazono)methyl]sulfonyl}acetanilide |
| Authors of publication | Wojciech M. Wolf |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 3 |
| Pages of publication | 469 - 472 |
| a | 11.687 ± 0.002 Å |
| b | 7.576 ± 0.001 Å |
| c | 24.153 ± 0.003 Å |
| α | 90° |
| β | 95.91 ± 0.01° |
| γ | 90° |
| Cell volume | 2127.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for all reflections included in the refinement | 0.1711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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