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Information card for entry 4123333
Preview
| Coordinates | 4123333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H11 Br N2 |
|---|---|
| Calculated formula | C9 H11 Br N2 |
| SMILES | Brc1ncc([C@H]2NCCC2)cc1 |
| Title of publication | Iridium-catalyzed asymmetric hydrogenation of 2-pyridyl cyclic imines: a highly enantioselective approach to nicotine derivatives. |
| Authors of publication | Guo, Cui; Sun, Dong-Wei; Yang, Shuang; Mao, Shen-Jie; Xu, Xiao-Hua; Zhu, Shou-Fei; Zhou, Qi-Lin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 1 |
| Pages of publication | 90 - 93 |
| a | 5.8876 ± 0.0012 Å |
| b | 9.822 ± 0.002 Å |
| c | 15.882 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 918.4 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0298 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0418 |
| Weighted residual factors for all reflections included in the refinement | 0.0427 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
4123333.cif |
| 179035 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123333.cif |
| 130314 | 2015-02-03 | cif/ Adding structures of 4123333 via cif-deposit CGI script. |
4123333.cif |
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Users of the data should acknowledge the original authors of the
structural data.