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Information card for entry 2231772
Preview
| Coordinates | 2231772.cif |
|---|---|
| Structure factors | 2231772.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-[4-(2-Chlorobenzylideneamino)-3-methyl-5-sulfanylidene-4,5-dihydro- 1<i>H</i>-1,2,4-triazol-1-yl]-1,3-diphenylpropan-1-one |
|---|---|
| Formula | C25 H21 Cl N4 O S |
| Calculated formula | C25 H21 Cl N4 O S |
| SMILES | S=C1N(N=C(N1/N=C/c1c(Cl)cccc1)C)C(CC(=O)c1ccccc1)c1ccccc1 |
| Title of publication | 3-[4-(2-Chlorobenzylideneamino)-3-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]-1,3-diphenylpropan-1-one |
| Authors of publication | Wang, Wei; Liu, Qing-lei; Gao, Yan; Wu, Wen-peng; Xu, Chao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2379 |
| a | 8.3347 ± 0.0009 Å |
| b | 10.6029 ± 0.0012 Å |
| c | 13.4262 ± 0.0016 Å |
| α | 87.907 ± 0.019° |
| β | 81.026 ± 0.018° |
| γ | 82.024 ± 0.017° |
| Cell volume | 1160.5 ± 0.2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0839 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| 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 | 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. |
2231772.cif 2231772.hkl |
| 181239 | 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 2/23/17. |
2231772.cif 2231772.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. |
2231772.cif 2231772.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231772.cif 2231772.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231772.cif 2231772.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231772.cif 2231772.hkl |
| 27912 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231772 via cif-deposit CGI script. |
2231772.cif |
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Users of the data should acknowledge the original authors of the
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