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Information card for entry 2231874
Preview
| Coordinates | 2231874.cif |
|---|---|
| Structure factors | 2231874.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(<i>E</i>)-(4-Diethylamino-2-hydroxybenzylidene)amino]-1,5-dimethyl- 2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
|---|---|
| Formula | C22 H26 N4 O2 |
| Calculated formula | C22 H26 N4 O2 |
| SMILES | CCN(c1ccc(c(c1)O)/C=N/c1c(C)n(n(c1=O)c1ccccc1)C)CC |
| Title of publication | 4-[(<i>E</i>)-(4-Diethylamino-2-hydroxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
| Authors of publication | Manvizhi, K.; Chakkaravarthi, G.; Anbalagan, G.; Rajagopal, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2692 |
| a | 17.2794 ± 0.0006 Å |
| b | 7.1853 ± 0.0003 Å |
| c | 32.9711 ± 0.0012 Å |
| α | 90° |
| β | 101.652 ± 0.001° |
| γ | 90° |
| Cell volume | 4009.3 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0691 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181240 (current) | 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 2/23/18. |
2231874.cif 2231874.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. |
2231874.cif 2231874.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231874.cif 2231874.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. | 2231874.cif 2231874.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231874.cif 2231874.hkl |
| 29112 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231874 via cif-deposit CGI script. |
2231874.cif |
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Users of the data should acknowledge the original authors of the
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