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Information card for entry 4128340
Preview
| Coordinates | 4128340.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 Br F O3 |
|---|---|
| Calculated formula | C17 H16 Br F O3 |
| SMILES | Brc1ccc(C(=O)OCC[C@](O)(c2ccccc2)CF)cc1 |
| Title of publication | Catalytic Enantioselective Addition of an Allyl Group to Ketones Containing a Tri-, a Di-, or a Monohalomethyl Moiety. Stereochemical Control Based on Distinctive Electronic and Steric Attributes of C-Cl, C-Br, and C-F Bonds. |
| Authors of publication | Fager, Diana C.; Lee, KyungA; Hoveyda, Amir H. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 40 |
| Pages of publication | 16125 - 16138 |
| a | 5.7046 ± 0.0003 Å |
| b | 7.4441 ± 0.0004 Å |
| c | 35.724 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1517.04 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4128340.cif |
| 221463 | 2019-11-03 | cif/ Adding structures of 4128340 via cif-deposit CGI script. |
4128340.cif |
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Users of the data should acknowledge the original authors of the
structural data.