Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552457
Preview
| Coordinates | 1552457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H26 F3 N3 O2 |
|---|---|
| Calculated formula | C28 H26 F3 N3 O2 |
| SMILES | FC(F)(F)[C@H]([C@]1(C(=O)N(N=C1C)c1ccccc1)Cc1ccccc1)CC(=O)NCc1ccccc1.FC(F)(F)[C@@H]([C@@]1(C(=O)N(N=C1C)c1ccccc1)Cc1ccccc1)CC(=O)NCc1ccccc1 |
| Title of publication | Isothiourea-catalysed enantioselective Michael addition of N-heterocyclic pronucleophiles to α,β-unsaturated aryl esters |
| Authors of publication | Shu, Chang; Liu, Honglei; Slawin, Alexandra M. Z.; Carpenter-Warren, Cameron; Smith, Andrew D. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 241 - 247 |
| a | 19.7387 ± 0.0004 Å |
| b | 13.4237 ± 0.0003 Å |
| c | 9.3356 ± 0.0002 Å |
| α | 90° |
| β | 93.107 ± 0.002° |
| γ | 90° |
| Cell volume | 2469.98 ± 0.09 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| 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 | 0.0567 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1495 |
| Weighted residual factors for all reflections included in the refinement | 0.1525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257299 (current) | 2020-10-06 | cif/ Updating files of 1552456, 1552457, 1552458 Original log message: Adding full bibliography for 1552456--1552458.cif. |
1552457.cif |
| 247629 | 2020-02-04 | cif/ Updating files of 1552456, 1552457, 1552458 Original log message: Adding full bibliography for 1552456--1552458.cif. |
1552457.cif |
| 219467 | 2019-10-24 | cif/ Adding structures of 1552456, 1552457, 1552458 via cif-deposit CGI script. |
1552457.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.