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Information card for entry 4035576
Preview
| Coordinates | 4035576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H25 N O3 S |
|---|---|
| Calculated formula | C29 H25 N O3 S |
| SMILES | S(CC)C(=O)c1c(c(oc1C)C1N(C(=O)c2ccccc12)Cc1ccccc1)c1ccccc1 |
| Title of publication | Access to Multisubstituted Furan-3-carbothioates via Cascade Annulation of α-Oxo Ketene Dithioacetals with Isoindoline-1,3-dione-Derived Propargyl Alcohols. |
| Authors of publication | Bai, Li-Gang; Chen, Ming-Tao; Xiao, Dong-Rong; Zhao, Liu-Bin; Luo, Qun-Li |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 15 |
| Pages of publication | 7648 - 7658 |
| a | 15.9281 ± 0.0005 Å |
| b | 17.8665 ± 0.0006 Å |
| c | 24.3461 ± 0.0009 Å |
| α | 100.205 ± 0.003° |
| β | 108.698 ± 0.003° |
| γ | 106.474 ± 0.003° |
| Cell volume | 6013 ± 0.4 Å3 |
| Cell temperature | 290.89 ± 0.1 K |
| Ambient diffraction temperature | 290.89 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.192 |
| Residual factor for significantly intense reflections | 0.0728 |
| Weighted residual factors for significantly intense reflections | 0.2657 |
| Weighted residual factors for all reflections included in the refinement | 0.4348 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.874 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035576.cif |
| 227024 | 2019-11-11 | cif/ Adding structures of 4035576 via cif-deposit CGI script. |
4035576.cif |
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.
Users of the data should acknowledge the original authors of the
structural data.