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Information card for entry 1520547
Preview
| Coordinates | 1520547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H24 S |
|---|---|
| Calculated formula | C25 H24 S |
| SMILES | c1(ccccc1)SC(CC(=C)C)C=C(c1ccccc1)c1ccccc1 |
| Title of publication | Rh(II)-Catalyzed [2,3]-Sigmatropic Rearrangement of Sulfur Ylides Derived from Cyclopropenes and Sulfides. |
| Authors of publication | Zhang, Hang; Wang, Bo; Yi, Heng; Zhang, Yan; Wang, Jianbo |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 3322 - 3325 |
| a | 9.4128 ± 0.0007 Å |
| b | 9.6074 ± 0.0008 Å |
| c | 12.0794 ± 0.0009 Å |
| α | 97.999 ± 0.007° |
| β | 97.992 ± 0.006° |
| γ | 108.357 ± 0.007° |
| Cell volume | 1007.08 ± 0.15 Å3 |
| Cell temperature | 180.01 ± 0.1 K |
| Ambient diffraction temperature | 180.01 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520547.cif |
| 140256 | 2015-07-05 | cif/ Updating files of 1520547 Original log message: Adding full bibliography for 1520547.cif. |
1520547.cif |
| 139272 | 2015-06-17 | cif/ Adding structures of 1520547 via cif-deposit CGI script. |
1520547.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.