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Information card for entry 7111549
Preview
| Coordinates | 7111549.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 Br O3 S2 |
|---|---|
| Calculated formula | C19 H17 Br O3 S2 |
| SMILES | Brc1ccccc1OCc1sc(c(c1)C)CS(=O)(=O)c1ccccc1 |
| Title of publication | Direct synthesis of highly substituted thiophenes through copper(i)-catalyzed tandem reactions of alkylidenethiiranes with terminal alkynes |
| Authors of publication | Zhang, Yiping; Bian, Ming; Yao, Weijun; Gu, Jianming; Ma, Cheng |
| Journal of publication | Chemical Communications |
| Year of publication | 2009 |
| Journal issue | 31 |
| Pages of publication | 4729 - 4731 |
| a | 5.4744 ± 0.0004 Å |
| b | 24.9708 ± 0.0017 Å |
| c | 13.4472 ± 0.0011 Å |
| α | 90° |
| β | 91.662 ± 0.002° |
| γ | 90° |
| Cell volume | 1837.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111549.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7111549.cif |
| 96652 | 2014-01-29 | cif/ Adding structures of 7111549 via cif-deposit CGI script. |
7111549.cif |
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Users of the data should acknowledge the original authors of the
structural data.