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Information card for entry 1542378
Preview
| Coordinates | 1542378.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H18 Cl2 N2 O3 S |
|---|---|
| Calculated formula | C19 H18 Cl2 N2 O3 S |
| SMILES | Clc1c(CN2c3c(C(=N\S(=O)(=O)C(C)(C)C)/C2=O)cccc3)c(Cl)ccc1 |
| Title of publication | Pd(II)-Catalyzed Asymmetric Addition of Arylboronic Acids to Isatin-Derived Ketimines. |
| Authors of publication | He, Qun; Wu, Liang; Kou, Xuezhen; Butt, Nicholas; Yang, Guoqiang; Zhang, Wanbin |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 2 |
| Pages of publication | 288 - 291 |
| a | 15.0536 ± 0.0005 Å |
| b | 11.1765 ± 0.0004 Å |
| c | 11.8469 ± 0.0004 Å |
| α | 90° |
| β | 107.065 ± 0.001° |
| γ | 90° |
| Cell volume | 1905.44 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542378.cif |
| 175739 | 2016-02-04 | cif/ Adding structures of 1542378 via cif-deposit CGI script. |
1542378.cif |
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Users of the data should acknowledge the original authors of the
structural data.