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Information card for entry 4102004
Preview
| Coordinates | 4102004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 F N O4 S2 |
|---|---|
| Calculated formula | C22 H20 F N O4 S2 |
| SMILES | S(=O)(=O)(N(S(=O)(=O)c1ccccc1)[C@H]1[C@@H](F)CCc2c1cccc2)c1ccccc1.S(=O)(=O)(N(S(=O)(=O)c1ccccc1)[C@@H]1[C@H](F)CCc2c1cccc2)c1ccccc1 |
| Title of publication | Palladium-Catalyzed Intermolecular Aminofluorination of Styrenes |
| Authors of publication | Shuifa Qiu; Tao Xu; Juan Zhou; Yinlong Guo; Guosheng Liu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 2856 - 2857 |
| a | 13.417 ± 0.0011 Å |
| b | 17.6111 ± 0.0014 Å |
| c | 8.6693 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2048.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 32 |
| Hermann-Mauguin space group symbol | P b a 2 |
| Hall space group symbol | P 2 -2ab |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4102004.cif |
| 178766 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/20. |
4102004.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4102004.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102004.cif |
| 24823 | 2011-09-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4102004 via cif-deposit CGI script. |
4102004.cif |
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Users of the data should acknowledge the original authors of the
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