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Information card for entry 4129860
Preview
| Coordinates | 4129860.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H17 N O3 |
|---|---|
| Calculated formula | C15 H17 N O3 |
| SMILES | c12c3cccc1CC(=O)N([C@@]12[C@@H](CCCC1)O3)OC.c12c3cccc1CC(=O)N([C@]12[C@H](CCCC1)O3)OC |
| Title of publication | Enantioselective Rh-Catalyzed Carboacylation of C═N Bonds via C-C Activation of Benzocyclobutenones. |
| Authors of publication | Deng, Lin; Xu, Tao; Li, Hongbo; Dong, Guangbin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 1 |
| Pages of publication | 369 - 374 |
| a | 9.6015 ± 0.0003 Å |
| b | 14.9637 ± 0.0005 Å |
| c | 8.9947 ± 0.0003 Å |
| α | 90° |
| β | 104.171 ± 0.003° |
| γ | 90° |
| Cell volume | 1252.98 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.2109 |
| Weighted residual factors for all reflections included in the refinement | 0.2144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54184 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. |
4129860.cif |
| 240512 | 2019-11-25 | cif/ Adding structures of 4129860 via cif-deposit CGI script. |
4129860.cif |
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Users of the data should acknowledge the original authors of the
structural data.