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Information card for entry 4129858
Preview
| Coordinates | 4129858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 N O2 |
|---|---|
| Calculated formula | C13 H15 N O2 |
| SMILES | [C@]12(COc3cccc([C@H](C(=O)N2)CC)c13)C |
| 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 | 7.5087 ± 0.0002 Å |
| b | 19.9025 ± 0.0006 Å |
| c | 11.5097 ± 0.0005 Å |
| α | 90° |
| β | 93.255 ± 0.003° |
| γ | 90° |
| Cell volume | 1717.26 ± 0.1 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 | 0.0318 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 240510 (current) | 2019-11-25 | cif/ Adding structures of 4129858 via cif-deposit CGI script. |
4129858.cif |
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