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Information card for entry 1513242
Preview
| Coordinates | 1513242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 F3 O2 S2 |
|---|---|
| Calculated formula | C18 H15 F3 O2 S2 |
| SMILES | C(c1ccc(cc1/C(=C(\c1ccccc1)O)C(=O)SC)SC)(F)(F)F |
| Title of publication | 1,3-Carbothiolation of 4-(Trifluoromethyl)-p-Quinols: A New Access to Functionalized (Trifluoromethyl)arenes. |
| Authors of publication | Liu, Xiao; Pan, Ling; Dong, Jinhuan; Xu, Xianxiu; Zhang, Qian; Liu, Qun |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 24 |
| Pages of publication | 6242 - 6245 |
| a | 7.6211 ± 0.0019 Å |
| b | 9.961 ± 0.002 Å |
| c | 12.646 ± 0.003 Å |
| α | 102.593 ± 0.019° |
| β | 106.1 ± 0.02° |
| γ | 96.22 ± 0.02° |
| Cell volume | 885.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0993 |
| Residual factor for significantly intense reflections | 0.074 |
| Weighted residual factors for significantly intense reflections | 0.1974 |
| Weighted residual factors for all reflections included in the refinement | 0.2309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
1513242.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. |
1513242.cif |
| 92131 | 2014-01-12 | cif/ Adding structures of 1513242, 1513243 via cif-deposit CGI script. |
1513242.cif |
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Users of the data should acknowledge the original authors of the
structural data.