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Information card for entry 2240684
Preview
| Coordinates | 2240684.cif |
|---|---|
| Structure factors | 2240684.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>Z</i>)-<i>N</i>'-[1-(3-Methyl-5-oxo-1-phenyl-1,5-dihydro-4<i>H</i>-pyrazol-4-ylidene)propyl]benzenesulfonohydrazide |
|---|---|
| Formula | C19 H20 N4 O3 S |
| Calculated formula | C19 H20 N4 O3 S |
| SMILES | c1(N2N=C(C(=C(\NNS(=O)(=O)c3ccccc3)CC)\C2=O)C)ccccc1 |
| Title of publication | Crystal structure of (<i>Z</i>)-<i>N</i>'-[1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4<i>H</i>-pyrazol-4-ylidene)propyl]benzenesulfonohydrazide |
| Authors of publication | He, Chuan-Chuan; Xu, Guan-Cheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 487 - 489 |
| a | 10.601 ± 0.002 Å |
| b | 16.954 ± 0.003 Å |
| c | 11.246 ± 0.002 Å |
| α | 90° |
| β | 107.19 ± 0.03° |
| γ | 90° |
| Cell volume | 1930.9 ± 0.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240684.cif 2240684.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240684.cif 2240684.hkl |
| 136466 | 2015-05-13 | cif/ hkl/ Adding structures of 2240684 via cif-deposit CGI script. |
2240684.cif 2240684.hkl |
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