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Information card for entry 7246832
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| Coordinates | 7246832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (Z)-5-chloro-3-methyl-N,4-diphenyl-1H-isothiochromen-1-imine |
|---|---|
| Formula | C22 H16 Cl N S |
| Calculated formula | C22 H16 Cl N S |
| SMILES | Clc1c2c(c(sc(=N\c3ccccc3)/c2ccc1)C)c1ccccc1 |
| Title of publication | Heterogeneous visible-light promoted dehydrogenative [4 + 2] annulation of benzothioamides and alkynes under aerobic conditions |
| Authors of publication | Guo, Yanmin; Chang, Rong; Fu, Zhen; Zhou, Cong-Ying; Guo, Zhen |
| Journal of publication | Green Chemistry |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 13 |
| Pages of publication | 5206 - 5212 |
| a | 24.9095 ± 0.0005 Å |
| b | 5.8669 ± 0.0001 Å |
| c | 25.8562 ± 0.0006 Å |
| α | 90° |
| β | 111.533 ± 0.002° |
| γ | 90° |
| Cell volume | 3514.94 ± 0.13 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| 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 |
|---|---|---|---|
| 286146 (current) | 2023-09-05 | cif/ Updating files of 7246831, 7246832, 7246833, 7246834, 7246835 Original log message: Adding full bibliography for 7246831--7246835.cif. |
7246832.cif |
| 284014 | 2023-05-26 | cif/ Adding structures of 7246831, 7246832, 7246833, 7246834, 7246835 via cif-deposit CGI script. |
7246832.cif |
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Users of the data should acknowledge the original authors of the
structural data.