Information card for entry 4513975
| Formula |
C11 H13 Br O2 S |
| Calculated formula |
C11 H13 Br O2 S |
| SMILES |
Br[C@H]([C@@H]1OCCCC1)C(=O)c1ccsc1 |
| Title of publication |
Catalytic Asymmetric Intra- and Intermolecular Haloetherification of Enones: An Efficient Approach to (−)-Centrolobine |
| Authors of publication |
Zhou, Pengfei; Cai, Yunfei; Zhong, Xia; Luo, Weiwei; Kang, Tengfei; Li, Jun; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming |
| Journal of publication |
ACS Catalysis |
| Year of publication |
2016 |
| Journal volume |
6 |
| Journal issue |
11 |
| Pages of publication |
7778 |
| a |
9.6991 ± 0.0008 Å |
| b |
9.587 ± 0.0007 Å |
| c |
13.7942 ± 0.0013 Å |
| α |
90° |
| β |
105.113 ± 0.009° |
| γ |
90° |
| Cell volume |
1238.29 ± 0.19 Å3 |
| Cell temperature |
293 K |
| Ambient diffraction temperature |
293 K |
| Number of distinct elements |
5 |
| Space group number |
4 |
| Hermann-Mauguin space group symbol |
P 1 21 1 |
| Hall space group symbol |
P 2yb |
| Residual factor for all reflections |
0.1015 |
| Residual factor for significantly intense reflections |
0.0584 |
| Weighted residual factors for significantly intense reflections |
0.0994 |
| Weighted residual factors for all reflections included in the refinement |
0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.01 |
| 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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https://www.crystallography.net/4513975.html
