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Information card for entry 2019648
Preview
| Coordinates | 2019648.cif |
|---|---|
| Structure factors | 2019648.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Methyl-4-[(<i>Z</i>)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-(3-nitrophenyl)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C17 H15 N5 O3 |
| Calculated formula | C17 H15 N5 O3 |
| SMILES | O=C1N(N=C(C\1=N\Nc1ccc(cc1)C)C)c1cccc(c1)N(=O)=O |
| Title of publication | On substituted pyrazole derivatives. I. 3-Methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-(3-nitrophenyl)-1H-pyrazol-5(4H)-one and 3-methyl-4-[(Z)-2-(4-methylphenyl)hydrazin-1-ylidene]-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5(4H)-one |
| Authors of publication | Alvarez-Thon, Luis; Bustos, Carlos; Molins, Elies; Garland, Maria Teresa; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| a | 16.474 ± 0.004 Å |
| b | 13.189 ± 0.003 Å |
| c | 15.113 ± 0.004 Å |
| α | 90° |
| β | 98.031 ± 0.004° |
| γ | 90° |
| Cell volume | 3251.5 ± 1.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1224 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019648.cif 2019648.hkl |
| 181866 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019648.cif 2019648.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019648.cif 2019648.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019648.cif 2019648.hkl |
| 121791 | 2014-08-09 | cif/ hkl/ Adding structures of 2019648, 2019649 via cif-deposit CGI script. |
2019648.cif 2019648.hkl |
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Users of the data should acknowledge the original authors of the
structural data.