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Information card for entry 2022814
Preview
| Coordinates | 2022814.cif |
|---|---|
| Structure factors | 2022814.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-{[(<i>S</i>)-Benzyl(methyl)amino]methylidene}pentane-2,4-dione |
|---|---|
| Formula | C14 H17 N O2 |
| Calculated formula | C14 H17 N O2 |
| Title of publication | Synthesis and crystal structures of three Schiff bases derived from 3-formylacetylacetone and benzyl-, tert-butyl- and (S)-methylbenzylamine |
| Authors of publication | Halz, Jan Henrik; Hentsch, Andreas; Wagner, Christoph; Merzweiler, Kurt |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 8 |
| a | 10.0459 ± 0.0009 Å |
| b | 8.1011 ± 0.0005 Å |
| c | 15.7052 ± 0.0013 Å |
| α | 90° |
| β | 103.372 ± 0.007° |
| γ | 90° |
| Cell volume | 1243.48 ± 0.17 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0661 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285170 (current) | 2023-07-12 | cif/ hkl/ Adding structures of 2022812, 2022813, 2022814 via cif-deposit CGI script. |
2022814.cif 2022814.hkl |
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