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Information card for entry 4128342
Preview
| Coordinates | 4128342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H13 Cl3 O2 |
|---|---|
| Calculated formula | C15 H13 Cl3 O2 |
| SMILES | ClC(Cl)(Cl)[C@@](O)(CC(=O)C)c1cc2ccccc2cc1 |
| 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 | 8.0561 ± 0.0006 Å |
| b | 6.0406 ± 0.0004 Å |
| c | 14.5291 ± 0.001 Å |
| α | 90° |
| β | 98.325 ± 0.002° |
| γ | 90° |
| Cell volume | 699.59 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0674 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1728 |
| Weighted residual factors for all reflections included in the refinement | 0.1729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| 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. |
4128342.cif |
| 221465 | 2019-11-03 | cif/ Adding structures of 4128342 via cif-deposit CGI script. |
4128342.cif |
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Users of the data should acknowledge the original authors of the
structural data.