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Information card for entry 2239610
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| Coordinates | 2239610.cif |
|---|---|
| Structure factors | 2239610.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>'-[(4<i>Z</i>)-1-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)hexyl]benzenesulfonohydrazide |
|---|---|
| Formula | C22 H26 N4 O3 S |
| Calculated formula | C22 H26 N4 O3 S |
| SMILES | CCCCCC(=C1\C(=NN(C1=O)c1ccccc1)C)/NNS(=O)(=O)c1ccccc1 |
| Title of publication | <i>N</i>'-[(4<i>Z</i>)-1-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)hexyl]benzenesulfonohydrazide |
| Authors of publication | Ukwueze, Nkechinyere N.; Ukoha, Pius O.; Ujam, Oguejiofo T.; Asegbeloyin, Jonnie N.; Groutso, Tania |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o730 - o731 |
| a | 10.8672 ± 0.0008 Å |
| b | 14.0435 ± 0.001 Å |
| c | 14.3584 ± 0.001 Å |
| α | 90° |
| β | 104.302 ± 0.004° |
| γ | 90° |
| Cell volume | 2123.4 ± 0.3 Å3 |
| Cell temperature | 99 ± 2 K |
| Ambient diffraction temperature | 99 ± 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239610.cif 2239610.hkl |
| 181896 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239610.cif 2239610.hkl |
| 181315 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/96. |
2239610.cif 2239610.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239610.cif 2239610.hkl |
| 115027 | 2014-06-02 | cif/ hkl/ Adding structures of 2239610 via cif-deposit CGI script. |
2239610.cif 2239610.hkl |
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Users of the data should acknowledge the original authors of the
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