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Information card for entry 4034663
Preview
| Coordinates | 4034663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H8 S3 |
|---|---|
| Calculated formula | C10 H8 S3 |
| SMILES | S1SC(=CC1=S)c1ccc(cc1)C |
| Title of publication | Copper-Catalyzed Tandem Sulfuration/Annulation of Propargylamines with Sulfur via C-N Bond Cleavage. |
| Authors of publication | Xu, Hong-Hui; Zhang, Xiao-Hong; Zhang, Xing-Guo |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 12 |
| Pages of publication | 7894 - 7900 |
| a | 7.3636 ± 0.0008 Å |
| b | 8.0204 ± 0.0009 Å |
| c | 18.386 ± 0.002 Å |
| α | 90.452 ± 0.002° |
| β | 94.406 ± 0.002° |
| γ | 105.314 ± 0.002° |
| Cell volume | 1043.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223140 (current) | 2019-11-04 | cif/ Adding structures of 4034663 via cif-deposit CGI script. |
4034663.cif |
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