Information card for entry 7225644
| Formula |
C17 H17 Br O2 |
| Calculated formula |
C17 H17 Br O2 |
| SMILES |
Brc1ccc(C(O)CCC(=O)c2ccc(cc2)C)cc1 |
| Title of publication |
A metal-free transformation of alkynes to carbonyls directed by remote OH group |
| Authors of publication |
Chen, Dao-Qian; Guo, Chun-Huan; Zhang, Heng-Rui; Jin, Dong-Po; Li, Xue-Song; Gao, Pin; Wu, Xin-Xing; Liu, Xue-Yuan; Liang, Yong-Min |
| Journal of publication |
Green Chem. |
| Year of publication |
2016 |
| Journal volume |
18 |
| Journal issue |
15 |
| Pages of publication |
4176 |
| a |
9.5598 ± 0.0006 Å |
| b |
9.6393 ± 0.0007 Å |
| c |
18.0624 ± 0.0012 Å |
| α |
75.207 ± 0.006° |
| β |
81.884 ± 0.006° |
| γ |
72.871 ± 0.006° |
| Cell volume |
1533.97 ± 0.19 Å3 |
| Cell temperature |
290.5 ± 0.9 K |
| Ambient diffraction temperature |
290.5 ± 0.9 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0911 |
| Residual factor for significantly intense reflections |
0.0673 |
| Weighted residual factors for significantly intense reflections |
0.1682 |
| Weighted residual factors for all reflections included in the refinement |
0.1845 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.05 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
0.71 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/7225644.html
