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Information card for entry 4128341
Preview
| Coordinates | 4128341.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H13 F4 N3 O |
|---|---|
| Calculated formula | C14 H13 F4 N3 O |
| SMILES | Fc1c(Cn2nnc([C@@](O)(CC=C)C(F)F)c2)c(F)ccc1 |
| 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 | 5.3574 ± 0.0002 Å |
| b | 9.2902 ± 0.0004 Å |
| c | 28.0903 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1398.09 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0285 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
4128341.cif |
| 221464 | 2019-11-03 | cif/ Adding structures of 4128341 via cif-deposit CGI script. |
4128341.cif |
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Users of the data should acknowledge the original authors of the
structural data.