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Information card for entry 4129358
Preview
| Coordinates | 4129358.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H23 B F3 N O4 |
|---|---|
| Calculated formula | C17 H23 B F3 N O4 |
| SMILES | FC(F)(Oc1c(c(N2CCOCC2)ccc1)B1OC(C(O1)(C)C)(C)C)F |
| Title of publication | Modular C-H functionalization cascade of aryl iodides. |
| Authors of publication | Shi, Hang; Babinski, David J.; Ritter, Tobias |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 11 |
| Pages of publication | 3775 - 3778 |
| a | 9.6952 ± 0.0009 Å |
| b | 12.8096 ± 0.0011 Å |
| c | 14.611 ± 0.0013 Å |
| α | 94.717 ± 0.002° |
| β | 90.136 ± 0.002° |
| γ | 94.751 ± 0.002° |
| Cell volume | 1802.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0576 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
4129358.cif |
| 240087 | 2019-11-25 | cif/ Adding structures of 4129358 via cif-deposit CGI script. |
4129358.cif |
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Users of the data should acknowledge the original authors of the
structural data.