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Information card for entry 4084197
Preview
| Coordinates | 4084197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H28 N2 O |
|---|---|
| Calculated formula | C20 H28 N2 O |
| SMILES | [nH]1c2[C@@H]3N(CCc2c2ccccc12)C[C@H]1[C@@H](C3)CCCC1.OC.[nH]1c2[C@H]3N(CCc2c2ccccc12)C[C@@H]1[C@H](C3)CCCC1.OC |
| Title of publication | Rhodium-Catalyzed Hydrocarbonylation of a Homoallylamine via N–H Activation and Application for Synthesis of Yohimbane Alkaloids |
| Authors of publication | Chiou, Wen-Hua; Wang, Yu-Wei; Kao, Chien-Lun; Chen, Po-Chou; Wu, Chen-Chang |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 16 |
| Pages of publication | 4240 |
| a | 6.7504 ± 0.0004 Å |
| b | 11.597 ± 0.0009 Å |
| c | 12.8888 ± 0.0014 Å |
| α | 63.386 ± 0.009° |
| β | 75.767 ± 0.007° |
| γ | 81.754 ± 0.006° |
| Cell volume | 873.75 ± 0.15 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4084197.cif |
| 178730 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/41. |
4084197.cif |
| 123099 | 2014-09-06 | cif/ Updating files of 4084197 Original log message: Adding full bibliography for 4084197.cif. |
4084197.cif |
| 122154 | 2014-08-18 | cif/ Adding structures of 4084197 via cif-deposit CGI script. |
4084197.cif |
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