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Information card for entry 2226179
Preview
| Coordinates | 2226179.cif |
|---|---|
| Structure factors | 2226179.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-[(<i>Z</i>)-Allylamino(phenyl)methylene]-3-methyl-1-phenyl- 1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C20 H19 N3 O |
| Calculated formula | C20 H19 N3 O |
| SMILES | C=CCN/C(=C1/C(=NN(C1=O)c1ccccc1)C)c1ccccc1 |
| Title of publication | 4-[(<i>Z</i>)-Allylamino(phenyl)methylene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Xu, Hai-Zhen; Yang, Yan-Xia; Yan, Jing; Zhu, You-Quan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1309 |
| a | 9.295 ± 0.001 Å |
| b | 9.844 ± 0.0012 Å |
| c | 10.067 ± 0.0014 Å |
| α | 86.175 ± 0.008° |
| β | 89.28 ± 0.009° |
| γ | 74.329 ± 0.007° |
| Cell volume | 884.9 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0805 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226179.cif 2226179.hkl |
| 181182 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/61. |
2226179.cif 2226179.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226179.cif 2226179.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226179.cif 2226179.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. | 2226179.cif 2226179.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226179.cif 2226179.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226179.cif 2226179.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226179.cif |
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Users of the data should acknowledge the original authors of the
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