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Information card for entry 4117462
Preview
| Coordinates | 4117462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C19 H19 F3 O4 S2 |
|---|---|
| Calculated formula | C19 H19 F3 O4 S2 |
| SMILES | [S+](/C(=C\c1c(C(=O)C)cccc1)c1ccccc1)(C)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Aryl Methyl Sulfides as Substrates for Rhodium-Catalyzed Alkyne Carbothiolation: Arene Functionalization with Activating Group Recycling |
| Authors of publication | Joel F. Hooper; Adrian B. Chaplin; Carlos González-Rodríguez; Amber L. Thompson; Andrew S. Weller; Michael C. Willis |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 2906 - 2909 |
| a | 12.068 ± 0.0011 Å |
| b | 22.5648 ± 0.0018 Å |
| c | 7.3024 ± 0.0007 Å |
| α | 90° |
| β | 93.583 ± 0.009° |
| γ | 90° |
| Cell volume | 1984.6 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| 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 | 0.1094 |
| Residual factor for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections | 0.2064 |
| Weighted residual factors for significantly intense reflections | 0.1743 |
| Weighted residual factors for all reflections included in the refinement | 0.2064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4117462.cif |
| 178945 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/74. |
4117462.cif |
| 74561 | 2013-03-01 | cif/ Adding structures of 4117462 via cif-deposit CGI script. |
4117462.cif |
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Users of the data should acknowledge the original authors of the
structural data.