Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1519389
Preview
| Coordinates | 1519389.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H70 N2 O4 |
|---|---|
| Calculated formula | C60 H70 N2 O4 |
| SMILES | O(C(=O)[C@@H](CC(=O)c1ccccc1)[C@H](C=C([O-])C1=[N+](c2c(cccc2C(C)C)C(C)C)CCN1c1c(cccc1C(C)C)C(C)C)c1ccccc1)CC.c1ccccc1.c1ccccc1.O(C(=O)[C@H](CC(=O)c1ccccc1)[C@@H](C=C([O-])C1=[N+](c2c(cccc2C(C)C)C(C)C)CCN1c1c(cccc1C(C)C)C(C)C)c1ccccc1)CC.c1ccccc1.c1ccccc1 |
| Title of publication | Carbene catalyzed umpolung of α,β-enals: a reactivity study of diamino dienols vs. azolium enolates, and the characterization of advanced reaction intermediates |
| Authors of publication | Yatham, Veera Reddy; Neudörfl, Jörg-M.; Schlörer, Nils E.; Berkessel, Albrecht |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 3706 |
| a | 10.8676 ± 0.0015 Å |
| b | 12.3446 ± 0.0016 Å |
| c | 19.476 ± 0.003 Å |
| α | 75.286 ± 0.007° |
| β | 86.422 ± 0.006° |
| γ | 86.274 ± 0.008° |
| Cell volume | 2518.9 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1476 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1456 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.913 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519389.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519389.cif |
| 143329 | 2015-07-10 | cif/ Updating files of 1519389, 1519390 Original log message: Adding full bibliography for 1519389--1519390.cif. |
1519389.cif |
| 135789 | 2015-05-09 | cif/ Adding structures of 1519389, 1519390 via cif-deposit CGI script. |
1519389.cif |
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.