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Information card for entry 2235274
Preview
| Coordinates | 2235274.cif |
|---|---|
| Structure factors | 2235274.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-[(3-Hydroxyanilino)(phenyl)methylidene]-3-methyl-1-phenyl-1<i>H</i>- pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C23 H19 N3 O2 |
| Calculated formula | C23 H19 N3 O2 |
| SMILES | c1(cccc(c1)NC(c1ccccc1)=C1C(=NN(C1=O)c1ccccc1)C)O |
| Title of publication | 4-[(3-Hydroxyanilino)(phenyl)methylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Saida, Keraghel; Fatiha, Benghanem; Ouarda, Dehbi; Ali, Ourari; Kamel, Ouari; Brelot, Lydia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1909 - o1910 |
| a | 9.5239 ± 0.0003 Å |
| b | 10.4564 ± 0.0004 Å |
| c | 10.812 ± 0.0004 Å |
| α | 66.87 ± 0.001° |
| β | 72.208 ± 0.001° |
| γ | 72.908 ± 0.001° |
| Cell volume | 924.04 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
2235274.cif 2235274.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. |
2235274.cif 2235274.hkl |
| 181274 | 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 2/23/52. |
2235274.cif 2235274.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. |
2235274.cif 2235274.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235274.cif 2235274.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. | 2235274.cif 2235274.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235274.cif 2235274.hkl |
| 61958 | 2012-07-05 | cif/ Adding structures of 2235274 via cif-deposit CGI script. |
2235274.cif |
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Users of the data should acknowledge the original authors of the
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