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Information card for entry 2312850
Preview
| Coordinates | 2312850.cif |
|---|---|
| Structure factors | 2312850.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Methyl 2-{2-[(<i>E</i>)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate |
|---|---|
| Formula | C18 H14 N2 O3 |
| Calculated formula | C18 H14 N2 O3 |
| SMILES | O=C1C(=N\Nc2c(C(=O)OC)cccc2)/c2c(C=C1)cccc2 |
| Title of publication | Synthesis, crystal structure, Hirshfeld surface analysis and experimental and theoretical study of new azo compound methyl 2-{2-[(E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate. |
| Authors of publication | Chetioui, Souheyla; Khelloul, Nawel; Boukabcha, Nourdine; Benhalima, Nadia; Smati, Sabrina; Drim, Khaled; Chouaih, Abdelkader |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 6 |
| a | 11.2 ± 0.006 Å |
| b | 16.244 ± 0.01 Å |
| c | 8.058 ± 0.005 Å |
| α | 90° |
| β | 93.138 ± 0.019° |
| γ | 90° |
| Cell volume | 1463.8 ± 1.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1036 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1351 |
| Weighted residual factors for all reflections included in the refinement | 0.1599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299646 (current) | 2025-05-14 | cif/ hkl/ Adding structures of 2312850 via cif-deposit CGI script. |
2312850.cif 2312850.hkl |
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Users of the data should acknowledge the original authors of the
structural data.