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Information card for entry 2233761
Preview
| Coordinates | 2233761.cif |
|---|---|
| Structure factors | 2233761.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1<i>H</i>-pyrazole-4- carboxylate dimethyl sulfoxide hemisolvate |
|---|---|
| Formula | C18 H16 Cl3 N4 O2.5 S0.5 |
| Calculated formula | C18 H16 Cl3 N4 O2.5 S0.5 |
| SMILES | CS(=O)C.CCOC(=O)c1c(nn(c1N)c1c(Cl)cc(cc1Cl)Cl)c1ccncc1 |
| Title of publication | Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1<i>H</i>-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate |
| Authors of publication | Abu Thaher, Bassam; Koch, Pierre; Schollmeyer, Dieter; Laufer, Stefan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o917 - o918 |
| a | 13.501 ± 0.002 Å |
| b | 10.3222 ± 0.0015 Å |
| c | 14.889 ± 0.002 Å |
| α | 90° |
| β | 100.453 ± 0.005° |
| γ | 90° |
| Cell volume | 2040.5 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1507 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2233761.cif 2233761.hkl |
| 181259 | 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 2/23/37. |
2233761.cif 2233761.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. |
2233761.cif 2233761.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233761.cif 2233761.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. | 2233761.cif 2233761.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233761.cif 2233761.hkl |
| 51008 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233761 via cif-deposit CGI script. |
2233761.cif |
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Users of the data should acknowledge the original authors of the
structural data.