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Information card for entry 1554817
Preview
| Coordinates | 1554817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H21 N O7 S |
|---|---|
| Calculated formula | C23 H21 N O7 S |
| SMILES | S(=O)(=O)(O[C@@H](CCOC(=O)c1ccc(cc1)c1ccccc1)C)c1ccc(N(=O)=O)cc1 |
| Title of publication | [Ag(bpy)(PPhtBu2)(OCF3)]: a stable nucleophilic reagent for chemoselective and stereospecific trifluoromethoxylation of secondary alkyl nosylates |
| Authors of publication | Chen, Daoqian; Lu, Long; Shen, Qilong |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 1801 |
| a | 10.6202 ± 0.0004 Å |
| b | 6.377 ± 0.0002 Å |
| c | 16.3385 ± 0.0006 Å |
| α | 90° |
| β | 98.252 ± 0.001° |
| γ | 90° |
| Cell volume | 1095.07 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.054 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554817.cif |
| 238138 | 2019-11-24 | cif/ Adding structures of 1554816, 1554817, 1554818, 1554819, 1554820, 1554821 via cif-deposit CGI script. |
1554817.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.