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Information card for entry 2235331
Preview
| Coordinates | 2235331.cif |
|---|---|
| Structure factors | 2235331.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (4<i>Z</i>)-4-[(2-Chloroanilino)(phenyl)methylidene]-3-methyl-1-phenyl- 1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C23 H18 Cl N3 O |
| Calculated formula | C23 H18 Cl N3 O |
| SMILES | c1(ccccc1)N1C(=O)/C(C(=N1)C)=C(\Nc1ccccc1Cl)c1ccccc1 |
| Title of publication | (4<i>Z</i>)-4-[(2-Chloroanilino)(phenyl)methylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Xu, Li-Ying; Li, Ning; Li, Jia-Min; Zhang, Heng-Qiang; Sun, Zhen-Hai |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1843 |
| a | 9.0425 ± 0.0003 Å |
| b | 18.518 ± 0.0007 Å |
| c | 11.1983 ± 0.0004 Å |
| α | 90° |
| β | 90.423 ± 0.001° |
| γ | 90° |
| Cell volume | 1875.09 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2235331.cif 2235331.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. |
2235331.cif 2235331.hkl |
| 181275 | 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 2/23/53. |
2235331.cif 2235331.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2235331.cif 2235331.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235331.cif 2235331.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. | 2235331.cif 2235331.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235331.cif 2235331.hkl |
| 62018 | 2012-07-05 | cif/ Adding structures of 2235331 via cif-deposit CGI script. |
2235331.cif |
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Users of the data should acknowledge the original authors of the
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