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Information card for entry 4511645
Preview
| Coordinates | 4511645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 Br F3 O2 |
|---|---|
| Calculated formula | C13 H14 Br F3 O2 |
| SMILES | Brc1ccc([C@H]2C[C@@](OC[C@H]2C)(O)C(F)(F)F)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 | 6.043 ± 0.0007 Å |
| b | 7.8416 ± 0.0009 Å |
| c | 29.273 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1387.2 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.1435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
4511645.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. |
4511645.cif |
| 121125 | 2014-08-05 | cif/ Updating files of 4511643, 4511644, 4511645 Original log message: Adding full bibliography for 4511643--4511645.cif. |
4511645.cif |
| 120484 | 2014-07-17 | cif/ Adding structures of 4511645 via cif-deposit CGI script. |
4511645.cif |
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Users of the data should acknowledge the original authors of the
structural data.