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Information card for entry 2240758
Preview
| Coordinates | 2240758.cif |
|---|---|
| Structure factors | 2240758.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4<i>E</i>)-4-(8-Methoxy-2<i>H</i>-chromen-2-ylidene)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C20 H16 N2 O3 |
| Calculated formula | C20 H16 N2 O3 |
| SMILES | O=C1N(N=C(/C1=C/1Oc2c(C=C1)cccc2OC)C)c1ccccc1 |
| Title of publication | Crystal structure of (4<i>E</i>)-4-(8-methoxy-2<i>H</i>-chromen-2-ylidene)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Salim, Muhammad; Munawar, Munawar Ali; Tahir, Muhammad Nawaz; Shahid, Muhammad; Malik, Khizar Iqbal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o414 - o415 |
| a | 28.179 ± 0.005 Å |
| b | 4.7108 ± 0.0008 Å |
| c | 23.819 ± 0.005 Å |
| α | 90° |
| β | 92.957 ± 0.007° |
| γ | 90° |
| Cell volume | 3157.7 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0669 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1272 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
2240758.cif 2240758.hkl |
| 181907 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240758.cif 2240758.hkl |
| 137292 | 2015-05-24 | cif/ hkl/ Adding structures of 2240758 via cif-deposit CGI script. |
2240758.cif 2240758.hkl |
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Users of the data should acknowledge the original authors of the
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