Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022812
Preview
| Coordinates | 2022812.cif |
|---|---|
| Structure factors | 2022812.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-[(Benzylamino)methylidene]pentane-2,4-dione |
|---|---|
| Formula | C13 H15 N O2 |
| Calculated formula | C13 H15 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 | 11.7356 ± 0.0014 Å |
| b | 9.2401 ± 0.0008 Å |
| c | 11.397 ± 0.0014 Å |
| α | 90° |
| β | 113.148 ± 0.014° |
| γ | 90° |
| Cell volume | 1136.4 ± 0.2 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 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 | 0.0746 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| 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. |
2022812.cif 2022812.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.