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Information card for entry 1513464
Preview
| Coordinates | 1513464.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H23 Br O3 S |
|---|---|
| Calculated formula | C27 H23 Br O3 S |
| SMILES | O=C([C@@H]1SC[C@H]([C@@H]([C@H]1c1ccc(Br)cc1)C=O)CC(=O)c1ccccc1)c1ccccc1 |
| Title of publication | Facile Assembly of Chiral Tetrahydrothiopyrans Containing Four Consecutive Stereocenters via an Organocatalytic Enantioselective Michael-Michael Cascade. |
| Authors of publication | Wang, Shengzheng; Zhang, Yongqiang; Dong, Guoqiang; Wu, Shanchao; Fang, Kun; Li, Zhengang; Miao, Zhenyuan; Yao, Jianzhong; Li, Hao; Li, Jian; Zhang, Wannian; Wang, Wei; Sheng, Chunquan |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 3 |
| Pages of publication | 692 - 695 |
| a | 31.361 ± 0.005 Å |
| b | 5.4611 ± 0.0008 Å |
| c | 13.461 ± 0.002 Å |
| α | 90° |
| β | 91.404 ± 0.004° |
| γ | 90° |
| Cell volume | 2304.7 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
1513464.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. |
1513464.cif |
| 104600 | 2014-03-11 | cif/ Adding structures of 1513464 via cif-deposit CGI script. |
1513464.cif |
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Users of the data should acknowledge the original authors of the
structural data.