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Information card for entry 7130292
Preview
| Coordinates | 7130292.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H14 Br N O2 S2 |
|---|---|
| Calculated formula | C18 H14 Br N O2 S2 |
| SMILES | Brc1ccc(/N=C2/C(=C(SS2)c2ccccc2)C(=O)OCC)cc1 |
| Title of publication | Catalytic (3 + 2) umpolung annulations of α-thioacyl carbenes with aryl isothiocyanates |
| Authors of publication | Dong, Ziyang; Ma, Meng-Yao; Xu, Jiaxi; Yang, Zhanhui |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 7.3517 ± 0.0004 Å |
| b | 20.2201 ± 0.001 Å |
| c | 11.9402 ± 0.0005 Å |
| α | 90° |
| β | 91.625 ± 0.004° |
| γ | 90° |
| Cell volume | 1774.22 ± 0.15 Å3 |
| Cell temperature | 116.1 ± 0.1 K |
| Ambient diffraction temperature | 116.1 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276366 (current) | 2022-06-29 | cif/ Adding structures of 7130292 via cif-deposit CGI script. |
7130292.cif |
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