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Information card for entry 1555009
Preview
| Coordinates | 1555009.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H20 O S |
|---|---|
| Calculated formula | C24 H20 O S |
| SMILES | Cc1ccc(cc1)SC1=C(c2c(C1=O)ccc(c2)C)c1ccc(cc1)C |
| Title of publication | Metal-free cascade rearrangement/radical addition/oxidative C–H annulation of propargyl alcohols with sodium sulfinates: access to 2-sulfenylindenones |
| Authors of publication | Liu, Changqing; Wang, Bo; Guo, Ziyi; Zhang, Jitan; Xie, Meihua |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 15 |
| Pages of publication | 2796 |
| a | 15.8263 ± 0.0007 Å |
| b | 7.7607 ± 0.0003 Å |
| c | 15.9189 ± 0.0008 Å |
| α | 90° |
| β | 106.393 ± 0.002° |
| γ | 90° |
| Cell volume | 1875.73 ± 0.15 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1035 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1751 |
| Weighted residual factors for all reflections included in the refinement | 0.2046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
1555009.cif |
| 238269 | 2019-11-24 | cif/ Adding structures of 1555009, 1555010 via cif-deposit CGI script. |
1555009.cif |
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Users of the data should acknowledge the original authors of the
structural data.