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Information card for entry 4123576
Preview
| Coordinates | 4123576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H14 Br F13 O3 |
|---|---|
| Calculated formula | C20 H14 Br F13 O3 |
| SMILES | Brc1cc2C[C@@](C(=O)c2cc1)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)OC(C)(C)C |
| Title of publication | Photo-organocatalytic Enantioselective Perfluoroalkylation of β-Ketoesters. |
| Authors of publication | Woźniak, Łukasz; Murphy, John J.; Melchiorre, Paolo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 17 |
| Pages of publication | 5678 - 5681 |
| a | 6.7268 ± 0.0007 Å |
| b | 12.1525 ± 0.001 Å |
| c | 14.3989 ± 0.0015 Å |
| α | 75.871 ± 0.002° |
| β | 85.192 ± 0.004° |
| γ | 89.437 ± 0.003° |
| Cell volume | 1137.38 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0307 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123576.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4123576.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. |
4123576.cif |
| 138256 | 2015-06-05 | cif/ Updating files of 4123576 Original log message: Adding full bibliography for 4123576.cif. |
4123576.cif |
| 136276 | 2015-05-13 | cif/ Adding structures of 4123576 via cif-deposit CGI script. |
4123576.cif |
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Users of the data should acknowledge the original authors of the
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