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Information card for entry 2242581
Preview
| Coordinates | 2242581.cif |
|---|---|
| Structure factors | 2242581.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 4-[(<i>E</i>)-2-(5-bromo-2-methoxybenzylidene)hydrazinyl]-3-nitrobenzoate |
|---|---|
| Formula | C16 H14 Br N3 O5 |
| Calculated formula | C16 H14 Br N3 O5 |
| SMILES | c1c(cc(c(c1)N/N=C/c1c(ccc(c1)Br)OC)N(=O)=O)C(=O)OC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of methyl 4-[(<i>E</i>)-2-(5-bromo-2-methoxybenzylidene)hydrazinyl]-3-nitrobenzoate |
| Authors of publication | Malek, Tanvirbanu J.; Gandhi, Sahaj A.; Barot, Vijay; Patel, Mukesh; Patel, Urmila H. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1239 - 1243 |
| a | 8.3262 ± 0.0011 Å |
| b | 14.8369 ± 0.0019 Å |
| c | 14.0764 ± 0.0013 Å |
| α | 90° |
| β | 106.558 ± 0.014° |
| γ | 90° |
| Cell volume | 1666.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1859 |
| Residual factor for significantly intense reflections | 0.0964 |
| Weighted residual factors for significantly intense reflections | 0.1572 |
| Weighted residual factors for all reflections included in the refinement | 0.2019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| 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. |
2242581.cif 2242581.hkl |
| 209707 | 2018-08-15 | cif/ hkl/ Adding structures of 2242581 via cif-deposit CGI script. |
2242581.cif 2242581.hkl |
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Users of the data should acknowledge the original authors of the
structural data.