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Information card for entry 2240630
Preview
| Coordinates | 2240630.cif |
|---|---|
| Structure factors | 2240630.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4<i>Z</i>)-4-[(2<i>E</i>)-3-(4-Chlorophenyl)-1-hydroxyprop-2-en-1-ylidene]-5-methyl-2-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C19 H15 Cl N2 O2 |
| Calculated formula | C19 H15 Cl N2 O2 |
| SMILES | Clc1ccc(/C=C/C(=C2/C(=O)N(N=C2C)c2ccccc2)O)cc1 |
| Title of publication | Crystal structure of (4<i>Z</i>)-4-[(2<i>E</i>)-3-(4-chlorophenyl)-1-hydroxyprop-2-en-1-ylidene]-5-methyl-2-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Shahid, Muhammad; Munawar, Munawar Ali; Tahir, Muhammad Nawaz; Salim, Muhammad; Malik, Khizar Iqbal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o393 - o394 |
| a | 11.3207 ± 0.0006 Å |
| b | 11.4044 ± 0.0006 Å |
| c | 15.2839 ± 0.0009 Å |
| α | 70.567 ± 0.003° |
| β | 70.925 ± 0.003° |
| γ | 62.621 ± 0.002° |
| Cell volume | 1616.4 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0817 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1309 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240630.cif 2240630.hkl |
| 181906 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240630.cif 2240630.hkl |
| 136421 | 2015-05-13 | cif/ hkl/ Adding structures of 2240630 via cif-deposit CGI script. |
2240630.cif 2240630.hkl |
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Users of the data should acknowledge the original authors of the
structural data.