Information card for entry 7157907
| Formula |
C18 H15 Br N2 O S |
| Calculated formula |
C18 H15 Br N2 O S |
| SMILES |
Brc1c(cccc1)CN(C(=C\SC#N)\c1ccccc1)C(=O)C |
| Title of publication |
K<sub>2</sub>S<sub>2</sub>O<sub>8</sub>-mediated regio- and stereo-selective thiocyanation of enamides with NH<sub>4</sub>SCN. |
| Authors of publication |
Gu, Qingyun; Wang, Qiyang; Dai, Wenjing; Wang, Xin; Ban, Yingguo; Liu, Tianqing; Zhao, Yu; Zhang, Yanan; Ling, Yong; Zeng, Xiaobao |
| Journal of publication |
Organic & biomolecular chemistry |
| Year of publication |
2021 |
| Journal volume |
19 |
| Journal issue |
11 |
| Pages of publication |
2512 - 2516 |
| a |
10.6922 ± 0.0006 Å |
| b |
8.9341 ± 0.0008 Å |
| c |
17.5905 ± 0.0013 Å |
| α |
90° |
| β |
98.505 ± 0.006° |
| γ |
90° |
| Cell volume |
1661.9 ± 0.2 Å3 |
| Cell temperature |
99.9 ± 0.4 K |
| Ambient diffraction temperature |
99.9 ± 0.4 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 |
0.0607 |
| Residual factor for significantly intense reflections |
0.0482 |
| Weighted residual factors for significantly intense reflections |
0.1103 |
| Weighted residual factors for all reflections included in the refinement |
0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.072 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7157907.html
