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Information card for entry 4513610
Preview
| Coordinates | 4513610.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 Cl N O4 |
|---|---|
| Calculated formula | C20 H20 Cl N O4 |
| SMILES | Clc1ccc([C@@H]2[C@H](C(=O)OC)N[C@@H]([C@H]2C(=O)OC)c2ccccc2)cc1 |
| Title of publication | Aromatic-Amide-Derived Nonbiaryl Atropisomer as Highly Efficient Ligand for Asymmetric Silver-Catalyzed [3 + 2] Cycloaddition |
| Authors of publication | Bai, Xing-Feng; Xu, Zheng; Xia, Chun-Gu; Zheng, Zhan-Jiang; Xu, Li-Wen |
| Journal of publication | ACS Catalysis |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 6016 |
| a | 8.1602 ± 0.0016 Å |
| b | 11.357 ± 0.002 Å |
| c | 20.59 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1908.2 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0622 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1366 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513610.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. |
4513610.cif |
| 170031 | 2015-11-06 | cif/ Updating files of 4513610, 4513611 Original log message: Adding full bibliography for 4513610--4513611.cif. |
4513610.cif |
| 155846 | 2015-09-11 | cif/ Adding structures of 4513610 via cif-deposit CGI script. |
4513610.cif |
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Users of the data should acknowledge the original authors of the
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