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Information card for entry 4030233
Preview
| Coordinates | 4030233.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 N2 O S |
|---|---|
| Calculated formula | C22 H16 N2 O S |
| SMILES | S(c1cccc2cccc(NC(=O)c3ncccc3)c12)c1ccccc1 |
| Title of publication | Palladium-catalyzed peri-selective chalcogenation of naphthylamines with diaryl disulfides and diselenides via C-H bond cleavage. |
| Authors of publication | Iwasaki, Masayuki; Kaneshika, Wataru; Tsuchiya, Yuta; Nakajima, Kiyohiko; Nishihara, Yasushi |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 23 |
| Pages of publication | 11330 - 11338 |
| a | 7.699 ± 0.005 Å |
| b | 28.969 ± 0.013 Å |
| c | 8.335 ± 0.005 Å |
| α | 90° |
| β | 110.23 ± 0.02° |
| γ | 90° |
| Cell volume | 1744.3 ± 1.7 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0922 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.149 |
| Weighted residual factors for all reflections included in the refinement | 0.1712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKa |
| 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. |
4030233.cif |
| 295950 | 2024-11-16 | Replaced the '\~A\^A\/Y' character sequence with the backslash character ('\') in multiple data values in entry 4030233. |
4030233.cif |
| 178481 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02. |
4030233.cif |
| 131390 | 2015-02-07 | cif/ Updating files of 4030233 Original log message: Adding full bibliography for 4030233.cif. |
4030233.cif |
| 127843 | 2014-11-22 | cif/ Adding structures of 4030233 via cif-deposit CGI script. |
4030233.cif |
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