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Information card for entry 4513611
Preview
| Coordinates | 4513611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H23 N O3 |
|---|---|
| Calculated formula | C25 H23 N O3 |
| SMILES | c1(ccccc1)C(=O)[C@@H]1[C@@H](c2ccccc2)N[C@H]([C@H]1c1ccccc1)C(=O)OC |
| 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 | 6.0364 ± 0.0009 Å |
| b | 17.033 ± 0.003 Å |
| c | 10.4225 ± 0.0016 Å |
| α | 90° |
| β | 102.271 ± 0.003° |
| γ | 90° |
| Cell volume | 1047.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
4513611.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. |
4513611.cif |
| 170031 | 2015-11-06 | cif/ Updating files of 4513610, 4513611 Original log message: Adding full bibliography for 4513610--4513611.cif. |
4513611.cif |
| 155847 | 2015-09-11 | cif/ Adding structures of 4513611 via cif-deposit CGI script. |
4513611.cif |
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Users of the data should acknowledge the original authors of the
structural data.