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Information card for entry 2242032
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| Coordinates | 2242032.cif |
|---|---|
| Structure factors | 2242032.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-Hydroxy-6-methyl-3-{1-[2-(4-nitrophenyl)hydrazin-1-ylidene]ethyl}-2<i>H</i>-pyran-2-one |
|---|---|
| Formula | C14 H13 N3 O5 |
| Calculated formula | C14 H13 N3 O5 |
| SMILES | Oc1c(C(=N\Nc2ccc(N(=O)=O)cc2)\C)c(=O)oc(c1)C |
| Title of publication | Crystal structure of (<i>E</i>)-4-hydroxy-6-methyl-3-{1-[2-(4-nitrophenyl)hydrazinylidene]ethyl}-2<i>H</i>-pyran-2-one |
| Authors of publication | Kirandeep; Husain, Ahmad; Negi, Pooja; Kumar, Girijesh; Kataria, Ramesh |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 223 - 226 |
| a | 6.9633 ± 0.0003 Å |
| b | 19.5008 ± 0.0009 Å |
| c | 10.2031 ± 0.0005 Å |
| α | 90° |
| β | 95.196 ± 0.002° |
| γ | 90° |
| Cell volume | 1379.78 ± 0.11 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190799 (current) | 2017-01-21 | cif/ hkl/ Adding structures of 2242032 via cif-deposit CGI script. |
2242032.cif 2242032.hkl |
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Users of the data should acknowledge the original authors of the
structural data.