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Information card for entry 2022939
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| Coordinates | 2022939.cif |
|---|---|
| Structure factors | 2022939.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>Z</i>)-3-Oxo-<i>N</i>-phenyl-2-[(1<i>H</i>-pyrrol-2-yl)methylidene]butanamide monohydrate |
|---|---|
| Formula | C15 H16 N2 O3 |
| Calculated formula | C15 H16 N2 O3 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (2Z)-3-oxo-N-phenyl-2-[(1H-pyrrol-2-yl)methylidene]butanamide monohydrate |
| Authors of publication | Safarova, Ayten S.; Khalilov, Ali N.; Akkurt, Mehmet; Brito, Ivan; Bhattarai, Ajaya; Naghiyev, Farid N.; Mamedov, Ibrahim G. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 12 |
| Pages of publication | 1142 - 1146 |
| a | 13.742 ± 0.0013 Å |
| b | 8.8912 ± 0.0013 Å |
| c | 23.114 ± 0.002 Å |
| α | 90° |
| β | 94.742 ± 0.004° |
| γ | 90° |
| Cell volume | 2814.5 ± 0.5 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0836 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288941 (current) | 2024-01-07 | cif/ Updating files of 2022939 Original log message: Adding full bibliography for 2022939.cif. |
2022939.cif 2022939.hkl |
| 287606 | 2023-11-15 | cif/ hkl/ Adding structures of 2022939 via cif-deposit CGI script. |
2022939.cif 2022939.hkl |
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Users of the data should acknowledge the original authors of the
structural data.