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Information card for entry 4123334
Preview
| Coordinates | 4123334.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C94 H88 B F24 Ir N O P |
|---|---|
| Calculated formula | C94 H88 B F24 Ir N O P |
| 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 | 19.496 ± 0.004 Å |
| b | 21.323 ± 0.004 Å |
| c | 21.734 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9035 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.1127 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4123334.cif |
| 204144 | 2017-12-10 | cif/4/ Updating space group information in entries 4126412, 4126413, 4126414, 4125730, 4123334, 4126455, 4345468, 4345650, 4345963. |
4123334.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. |
4123334.cif |
| 130315 | 2015-02-03 | cif/ Adding structures of 4123334 via cif-deposit CGI script. |
4123334.cif |
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Users of the data should acknowledge the original authors of the
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