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Information card for entry 2022529
Preview
| Coordinates | 2022529.cif |
|---|---|
| Structure factors | 2022529.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-3-[(3-Acetyl-2-hydroxyphenyl)amino]-2-bromoprop-2-enal |
|---|---|
| Formula | C11 H10 Br N O3 |
| Calculated formula | C11 H10 Br N O3 |
| SMILES | Br/C(C=O)=C\Nc1cccc(c1O)C(=O)C |
| Title of publication | Syntheses, crystal structures and Hirshfeld surface analysis of (<i>Z</i>)-3-[(3-acetyl-2-hydroxyphenyl)amino]-2-bromoprop-2-enal and a novel Zn^II^ complex |
| Authors of publication | Jiang, Tan-Lin; Li, Wei-Zhou; Gao, Qi-Feng; Tan, Deng-Feng; Pang, Jin-Ying; Zhang, Shu-Hua |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 9.8671 ± 0.0007 Å |
| b | 10.6765 ± 0.0008 Å |
| c | 11.8719 ± 0.0008 Å |
| α | 85.77 ± 0.002° |
| β | 86.907 ± 0.002° |
| γ | 63.586 ± 0.002° |
| Cell volume | 1116.73 ± 0.14 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272309 (current) | 2022-01-28 | cif/ hkl/ Adding structures of 2022529, 2022530 via cif-deposit CGI script. |
2022529.cif 2022529.hkl |
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Users of the data should acknowledge the original authors of the
structural data.