Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511644
Preview
| Coordinates | 4511644.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 Br F3 O2 |
|---|---|
| Calculated formula | C14 H12 Br F3 O2 |
| SMILES | Brc1ccc([C@@H]2[C@@H](C(=O)OC(=C2C)C(F)(F)F)C)cc1 |
| Title of publication | Asymmetric Synthesis of Tri- and Tetrasubstituted Trifluoromethyl Dihydropyranones from α-Aroyloxyaldehydes via NHC Redox Catalysis |
| Authors of publication | Davies, Alyn T.; Pickett, Philip M.; Slawin, Alexandra M. Z.; Smith, Andrew D. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 8 |
| Pages of publication | 2696 |
| a | 8.1604 ± 0.0015 Å |
| b | 9.5399 ± 0.0018 Å |
| c | 9.6845 ± 0.0018 Å |
| α | 90° |
| β | 109.041 ± 0.008° |
| γ | 90° |
| Cell volume | 712.7 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511644.cif |
| 179663 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16. |
4511644.cif |
| 121125 | 2014-08-05 | cif/ Updating files of 4511643, 4511644, 4511645 Original log message: Adding full bibliography for 4511643--4511645.cif. |
4511644.cif |
| 120483 | 2014-07-17 | cif/ Adding structures of 4511644 via cif-deposit CGI script. |
4511644.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.