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Information card for entry 1549899
Preview
| Coordinates | 1549899.cif |
|---|---|
| Structure factors | 1549899.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 4-{<i>N</i>'-[(1<i>E</i>)-1-(pyrazin-2-yl)ethylidene]hydrazinecarbonyl}benzoate |
|---|---|
| Formula | C15 H14 N4 O3 |
| Calculated formula | C15 H14 N4 O3 |
| SMILES | O(C(=O)c1ccc(C(=O)N/N=C(/c2nccnc2)C)cc1)C |
| Title of publication | Methyl 4-{<i>N</i>'-[(1<i>E</i>)-1-(pyrazin-2-yl)ethylidene]hydrazinecarbonyl}benzoate |
| Authors of publication | Wang, Zhaodong; Ni, Haitao |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | x181230 |
| a | 5.859 ± 0.005 Å |
| b | 7.479 ± 0.006 Å |
| c | 16.329 ± 0.014 Å |
| α | 93.818 ± 0.012° |
| β | 91.29 ± 0.03° |
| γ | 94.252 ± 0.01° |
| Cell volume | 711.7 ± 1 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549899.cif 1549899.hkl |
| 210559 | 2018-09-08 | cif/ hkl/ Adding structures of 1549899 via cif-deposit CGI script. |
1549899.cif 1549899.hkl |
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Users of the data should acknowledge the original authors of the
structural data.