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Information card for entry 2238616
Preview
| Coordinates | 2238616.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-{(<i>E</i>)-[2-(Pyridin-3-ylcarbonyl)hydrazinylidene]methyl}phenyl acetate |
|---|---|
| Formula | C15 H13 N3 O3 |
| Calculated formula | C15 H13 N3 O3 |
| SMILES | CC(=O)Oc1ccc(cc1)/C=N/NC(=O)c1cccnc1 |
| Title of publication | 4-{(<i>E</i>)-[2-(Pyridin-3-ylcarbonyl)hydrazinylidene]methyl}phenyl acetate |
| Authors of publication | Datta, Riya; Ramya, V.; Sithambaresan, M.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | o1549 |
| a | 16.347 ± 0.004 Å |
| b | 5.0859 ± 0.001 Å |
| c | 18.408 ± 0.005 Å |
| α | 90° |
| β | 115.311 ± 0.009° |
| γ | 90° |
| Cell volume | 1383.5 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0757 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238616.cif |
| 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. |
2238616.cif |
| 89556 | 2013-11-06 | cif/ Adding structures of 2238616 via cif-deposit CGI script. |
2238616.cif |
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Users of the data should acknowledge the original authors of the
structural data.