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Information card for entry 2243954
Preview
| Coordinates | 2243954.cif |
|---|---|
| Structure factors | 2243954.hkl |
| Original IUCr paper | HTML |
| Common name | 3-[(2-Carboxyphenylamino)methylidene]pentane-2,4-dione |
|---|---|
| Chemical name | 2-[(2-Acetyl-3-oxobut-1-en-1-yl)amino]benzoic acid |
| Formula | C13 H13 N O4 |
| Calculated formula | C13 H13 N O4 |
| SMILES | O=C(C)C(C(=O)C)=CNc1c(cccc1)C(=O)O |
| Title of publication | Synthesis and crystal structures of three Schiff bases derived from 3-formylacetylacetone and <i>o</i>-, <i>m</i>- and <i>p</i>-aminobenzoic acid |
| Authors of publication | Halz, Jan Henrik; Hentsch, Andreas; Wagner, Christoph; Merzweiler, Kurt |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 1 |
| a | 10.6287 ± 0.0005 Å |
| b | 12.374 ± 0.0004 Å |
| c | 17.5419 ± 0.0007 Å |
| α | 90° |
| β | 92.836 ± 0.003° |
| γ | 90° |
| Cell volume | 2304.28 ± 0.16 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271493 (current) | 2021-12-17 | cif/ hkl/ Adding structures of 2243954, 2243955, 2243956 via cif-deposit CGI script. |
2243954.cif 2243954.hkl |
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Users of the data should acknowledge the original authors of the
structural data.