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Information card for entry 1513948
Preview
| Coordinates | 1513948.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-(methylsulfonyl)-2-(trifluoromethyl)aniline |
|---|---|
| Formula | C8 H8 F3 N O2 S |
| Calculated formula | C8 H8 F3 N O2 S |
| SMILES | S(=O)(=O)(C)c1cc(c(N)cc1)C(F)(F)F |
| Title of publication | Visible-light-promoted radical C-h trifluoromethylation of free anilines. |
| Authors of publication | Xie, Jin; Yuan, Xiangai; Abdukader, Ablimit; Zhu, Chengjian; Ma, Jing |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 6 |
| Pages of publication | 1768 - 1771 |
| a | 7.968 ± 0.0016 Å |
| b | 15.3 ± 0.003 Å |
| c | 16.954 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2066.9 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1027 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1537 |
| Weighted residual factors for all reflections included in the refinement | 0.1802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513948.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513948.cif |
| 107910 | 2014-03-23 | cif/ Adding structures of 1513948 via cif-deposit CGI script. |
1513948.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.