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Information card for entry 1504476
Preview
| Coordinates | 1504476.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 O S |
|---|---|
| Calculated formula | C22 H20 O S |
| SMILES | S(C(=C(\COC)c1ccccc1)\c1ccccc1)c1ccccc1 |
| Title of publication | Platinum-catalyzed regio- and stereoselective arylthiolation of internal alkynes. |
| Authors of publication | Yamashita, Fumikazu; Kuniyasu, Hitoshi; Terao, Jun; Kambe, Nobuaki |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 1 |
| Pages of publication | 101 - 104 |
| a | 17.072 ± 0.001 Å |
| b | 5.6379 ± 0.0003 Å |
| c | 18.96 ± 0.001 Å |
| α | 90° |
| β | 99.389 ± 0.002° |
| γ | 90° |
| Cell volume | 1800.46 ± 0.17 Å3 |
| Cell temperature | 273.2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504476.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1504476.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504476.cif |
| 42095 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504476 via cif-deposit CGI script. |
1504476.cif |
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Users of the data should acknowledge the original authors of the
structural data.