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Information card for entry 2238800
Preview
| Coordinates | 2238800.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Methyl 2-[4-(trifluoromethyl)phenylsulfanyl]benzoate |
|---|---|
| Chemical name | Methyl 2-[4-(trifluoromethyl)phenylsulfanyl]benzoate |
| Formula | C15 H11 F3 O2 S |
| Calculated formula | C15 H11 F3 O2 S |
| SMILES | COC(=O)c1ccccc1Sc1ccc(cc1)C(F)(F)F |
| Title of publication | Methyl 2-[4-(trifluoromethyl)phenylsulfanyl]benzoate |
| Authors of publication | Yamuna, Thammarse S.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1670 |
| a | 11.0675 ± 0.0005 Å |
| b | 8.0429 ± 0.0003 Å |
| c | 15.6614 ± 0.0007 Å |
| α | 90° |
| β | 96.654 ± 0.005° |
| γ | 90° |
| Cell volume | 1384.71 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238800.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238800.cif |
| 91217 | 2013-12-09 | cif/ Adding structures of 2238800 via cif-deposit CGI script. |
2238800.cif |
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Users of the data should acknowledge the original authors of the
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