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Information card for entry 2242557
Preview
| Coordinates | 2242557.cif |
|---|---|
| Structure factors | 2242557.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl (<i>E</i>)-4-[(4-Hydroxy-3-methoxy-5-nitrobenzylidene)amino]benzoate |
|---|---|
| Formula | C17 H16 N2 O6 |
| Calculated formula | C17 H16 N2 O6 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of ethyl (<i>E</i>)-4-[(4-hydroxy-3-methoxy-5-nitrobenzylidene)amino]benzoate |
| Authors of publication | Victoria, Antony Samy; Sivajeyanthi, Palaniyappan; Elangovan, Natarajan; Balasubramani, Kasthuri; Kolochi, Thathan; Thanikasalam, Kanagasabapathy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 1079 - 1082 |
| a | 4.7565 ± 0.0003 Å |
| b | 11.3377 ± 0.0009 Å |
| c | 15.759 ± 0.0013 Å |
| α | 70.415 ± 0.004° |
| β | 87.23 ± 0.004° |
| γ | 85.238 ± 0.004° |
| Cell volume | 797.73 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0969 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1491 |
| Weighted residual factors for all reflections included in the refinement | 0.1756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2242557.cif 2242557.hkl |
| 208967 | 2018-07-11 | cif/ hkl/ Adding structures of 2242557 via cif-deposit CGI script. |
2242557.cif 2242557.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.