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Information card for entry 4037611
Preview
| Coordinates | 4037611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 N2 O2 S |
|---|---|
| Calculated formula | C19 H16 N2 O2 S |
| SMILES | S(=O)(=O)(c1c(/N=N/c2ccccc2)cccc1)c1ccc(cc1)C |
| Title of publication | Pd-catalyzed direct C-H bond sulfonylation of azobenzenes with arylsulfonyl chlorides. |
| Authors of publication | Zhang, Duo; Cui, Xiuling; Zhang, Qianqian; Wu, Yangjie |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1517 - 1522 |
| a | 9.6295 ± 0.0004 Å |
| b | 11.0331 ± 0.0004 Å |
| c | 15.6854 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1666.47 ± 0.11 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 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 | 0.0428 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037611.cif |
| 243450 | 2019-11-26 | cif/ Adding structures of 4037611 via cif-deposit CGI script. |
4037611.cif |
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Users of the data should acknowledge the original authors of the
structural data.