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Information card for entry 4118866
Preview
| Coordinates | 4118866.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H27 N3 O4 |
|---|---|
| Calculated formula | C25 H27 N3 O4 |
| SMILES | O=C(OC(C)(C)C)N[C@H]([C@H](Cc1ccccc1)c1ncc(N(=O)=O)cc1)c1ccccc1 |
| Title of publication | Diastereo- and Enantioselective Pd(II)-Catalyzed Additions of 2-Alkylazaarenes to N-Boc Imines and Nitroalkenes |
| Authors of publication | Daniel Best; Szymon Kujawa; Hon Wai Lam |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 18193 - 18196 |
| a | 5.54059 ± 0.00016 Å |
| b | 10.0757 ± 0.0004 Å |
| c | 10.3999 ± 0.0004 Å |
| α | 97.848 ± 0.003° |
| β | 100.309 ± 0.003° |
| γ | 90.16 ± 0.003° |
| Cell volume | 565.63 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0303 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118866.cif |
| 178959 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/88. |
4118866.cif |
| 76432 | 2013-03-19 | cif/ Adding structures of 4118866 via cif-deposit CGI script. |
4118866.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.