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Information card for entry 4123924
Preview
| Coordinates | 4123924.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N O3 |
|---|---|
| Calculated formula | C20 H23 N O3 |
| SMILES | O(c1cc(ccc1)[C@H](C(=O)OC)c1ccc(N2CCCC2)cc1)C |
| Title of publication | Catalytic Asymmetric Arylation of α-Aryl-α-diazoacetates with Aniline Derivatives. |
| Authors of publication | Xu, Bin; Li, Mao-Lin; Zuo, Xiao-Dong; Zhu, Shou-Fei; Zhou, Qi-Lin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 27 |
| Pages of publication | 8700 - 8703 |
| a | 9.286 ± 0.004 Å |
| b | 10.034 ± 0.005 Å |
| c | 18.234 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1699 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0384 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| 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. |
4123924.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123924.cif |
| 152845 | 2015-08-05 | cif/ Updating files of 4123924 Original log message: Adding full bibliography for 4123924.cif. |
4123924.cif |
| 140971 | 2015-07-08 | cif/ Adding structures of 4123924 via cif-deposit CGI script. |
4123924.cif |
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Users of the data should acknowledge the original authors of the
structural data.