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Information card for entry 1556403
Preview
| Coordinates | 1556403.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 O2 S |
|---|---|
| Calculated formula | C21 H22 O2 S |
| SMILES | S(Cc1ccc(O)c(c2ccccc2)c1)c1ccccc1.OCC |
| Title of publication | Ru(ii)-catalyzed rearrangement of the allenic sulfide bearing propargyl moiety: efficient formation of benzene derivatives |
| Authors of publication | Peng, Lingling; Zhang, Xiu; Ma, Jie; Wang, Jianbo |
| Journal of publication | Org. Chem. Front. |
| Year of publication | 2014 |
| Journal volume | 1 |
| Journal issue | 3 |
| Pages of publication | 235 |
| a | 8.7371 ± 0.0017 Å |
| b | 9.2269 ± 0.0018 Å |
| c | 12.186 ± 0.002 Å |
| α | 89.9 ± 0.03° |
| β | 72.14 ± 0.03° |
| γ | 80.18 ± 0.03° |
| Cell volume | 920 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0909 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1242 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556403.cif |
| 244780 | 2019-11-28 | cif/ Adding structures of 1556403 via cif-deposit CGI script. |
1556403.cif |
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Users of the data should acknowledge the original authors of the
structural data.