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Information card for entry 2233868
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| Coordinates | 2233868.cif |
|---|---|
| Structure factors | 2233868.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (2<i>Z</i>)-3-(4-Fluoroanilino)-1-(5-hydroxy-3-methyl-1-phenyl-1<i>H</i>- pyrazol-4-yl)but-2-en-1-one |
|---|---|
| Formula | C20 H18 F N3 O2 |
| Calculated formula | C20 H18 F N3 O2 |
| SMILES | Fc1ccc(N/C(=C\C(=O)c2c(O)n(nc2C)c2ccccc2)C)cc1 |
| Title of publication | (2<i>Z</i>)-3-(4-Fluoroanilino)-1-(5-hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)but-2-en-1-one |
| 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 | o764 |
| a | 8.3871 ± 0.0007 Å |
| b | 11.1368 ± 0.0009 Å |
| c | 18.4772 ± 0.0016 Å |
| α | 90° |
| β | 101.317 ± 0.008° |
| γ | 90° |
| Cell volume | 1692.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0961 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
2233868.cif 2233868.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. |
2233868.cif 2233868.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. |
2233868.cif 2233868.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. |
2233868.cif 2233868.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233868.cif 2233868.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. | 2233868.cif 2233868.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233868.cif 2233868.hkl |
| 51120 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233868 via cif-deposit CGI script. |
2233868.cif |
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Users of the data should acknowledge the original authors of the
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