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Information card for entry 2233867
Preview
| Coordinates | 2233867.cif |
|---|---|
| Structure factors | 2233867.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-{(4<i>Z</i>)-4-[(2<i>Z</i>)-3-(4-Fluoroanilino)-1-hydroxybut-2-en-1-ylidene]- 3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}benzenesulfonamide |
|---|---|
| Formula | C20 H19 F N4 O4 S |
| Calculated formula | C20 H19 F N4 O4 S |
| SMILES | S(=O)(=O)(N)c1ccc(N2N=C(/C(C2=O)=C(\C=C(/Nc2ccc(F)cc2)C)O)C)cc1 |
| Title of publication | 4-{(4<i>Z</i>)-4-[(2<i>Z</i>)-3-(4-Fluoroanilino)-1-hydroxybut-2-en-1-ylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}benzenesulfonamide |
| Authors of publication | Asiri, Abdullah M.; Faidallah, Hassan M.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o762 - o763 |
| a | 7.8121 ± 0.0005 Å |
| b | 10.0137 ± 0.0008 Å |
| c | 12.6003 ± 0.0009 Å |
| α | 97.95 ± 0.006° |
| β | 104.632 ± 0.006° |
| γ | 98.394 ± 0.006° |
| Cell volume | 927.58 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0967 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.1459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
2233867.cif 2233867.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233867.cif 2233867.hkl |
| 181260 | 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 2/23/38. |
2233867.cif 2233867.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. |
2233867.cif 2233867.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233867.cif 2233867.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. | 2233867.cif 2233867.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233867.cif 2233867.hkl |
| 51119 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233867 via cif-deposit CGI script. |
2233867.cif |
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Users of the data should acknowledge the original authors of the
structural data.