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Information card for entry 4125228
Preview
| Coordinates | 4125228.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H29 N O |
|---|---|
| Calculated formula | C25 H29 N O |
| SMILES | O=C(N(CC)CC)c1ccc([C@@](c2cc3ccccc3cc2)(C)CC)cc1 |
| Title of publication | Stereospecific Cross Couplings To Set Benzylic, All-Carbon Quaternary Stereocenters in High Enantiopurity. |
| Authors of publication | Zhou, Qi; Cobb, Kelsey M.; Tan, Tianyu; Watson, Mary P. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 37 |
| Pages of publication | 12057 - 12060 |
| a | 8.1727 ± 0.0003 Å |
| b | 12.9877 ± 0.0005 Å |
| c | 19.1341 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2030.98 ± 0.13 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0544 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1479 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation wavelength | 1.54178 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. |
4125228.cif |
| 187918 | 2016-11-06 | cif/ Updating files of 4125228, 4125229 Original log message: Adding full bibliography for 4125228--4125229.cif. |
4125228.cif |
| 186400 | 2016-09-10 | cif/ Adding structures of 4125228 via cif-deposit CGI script. |
4125228.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.