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Information card for entry 4514627
Preview
| Coordinates | 4514627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 O2 S |
|---|---|
| Calculated formula | C15 H12 O2 S |
| SMILES | S(/C=C(\C(=O)O)c1ccccc1)c1ccccc1 |
| Title of publication | RhCl3·3H2O-Catalyzed Ligand-Enabled Highly Regioselective Thiolation of Acrylic Acids |
| Authors of publication | Liu, Can; Fang, Yi; Wang, Shun-Yi; Ji, Shun-Jun |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 8910 |
| a | 20.5001 ± 0.0011 Å |
| b | 9.8972 ± 0.0005 Å |
| c | 14.0168 ± 0.0008 Å |
| α | 90° |
| β | 114.293 ± 0.002° |
| γ | 90° |
| Cell volume | 2592.1 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219812 (current) | 2019-10-28 | cif/ Adding structures of 4514627 via cif-deposit CGI script. |
4514627.cif |
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Users of the data should acknowledge the original authors of the
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