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Information card for entry 1513438
Preview
| Coordinates | 1513438.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 F3 N4 O2 S |
|---|---|
| Calculated formula | C12 H11 F3 N4 O2 S |
| SMILES | S(CCn1c(N(=O)=O)cnc1C)c1ncc(cc1)C(F)(F)F |
| Title of publication | Direct Cross-Coupling Access to Diverse Aromatic Sulfide: Palladium-Catalyzed Double C-S Bond Construction Using Na2S2O3 as a Sulfurating Reagent. |
| Authors of publication | Qiao, Zongjun; Wei, Jianpeng; Jiang, Xuefeng |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 4 |
| Pages of publication | 1212 - 1215 |
| a | 9.7909 ± 0.0003 Å |
| b | 9.9299 ± 0.0003 Å |
| c | 15.0054 ± 0.0005 Å |
| α | 90° |
| β | 108.195 ± 0.001° |
| γ | 90° |
| Cell volume | 1385.92 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.075 |
| Residual factor for significantly intense reflections | 0.0661 |
| Weighted residual factors for significantly intense reflections | 0.191 |
| Weighted residual factors for all reflections included in the refinement | 0.2036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1513438.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. |
1513438.cif |
| 104568 | 2014-03-11 | cif/ Adding structures of 1513438 via cif-deposit CGI script. |
1513438.cif |
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Users of the data should acknowledge the original authors of the
structural data.