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Information card for entry 7159917
Preview
| Coordinates | 7159917.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H15 Ca N2 O S |
|---|---|
| Calculated formula | C19 H15 Ca N2 O S |
| SMILES | Clc1ccc2c(SC#N)c(n(c2c1)CC=C)c1ccc(OC)cc1 |
| Title of publication | Me<sub>3</sub>SiBr-promoted cascade electrophilic thiocyanation/cyclization of <i>ortho</i>-alkynylanilines to synthesize indole derivatives. |
| Authors of publication | Wang, Qing; Shao, Chukai; Hua, Ruirui; Yin, Hongquan; Chen, Fu-Xue |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2024 |
| Journal volume | 22 |
| Journal issue | 20 |
| Pages of publication | 4031 - 4035 |
| a | 9.392 ± 0.0001 Å |
| b | 12.6535 ± 0.0002 Å |
| c | 14.9156 ± 0.0002 Å |
| α | 90° |
| β | 102.255 ± 0.002° |
| γ | 90° |
| Cell volume | 1732.2 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0834 |
| Residual factor for significantly intense reflections | 0.0788 |
| Weighted residual factors for significantly intense reflections | 0.2472 |
| Weighted residual factors for all reflections included in the refinement | 0.2539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297302 (current) | 2025-01-13 | Marked entry 7159917 as having experimental errors. |
7159917.cif |
| 293256 | 2024-07-05 | cif/ Updating files of 7159917 Original log message: Adding full bibliography for 7159917.cif. |
7159917.cif |
| 291360 | 2024-04-26 | cif/ Adding structures of 7159917 via cif-deposit CGI script. |
7159917.cif |
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Users of the data should acknowledge the original authors of the
structural data.