Information card for entry 4032344
| Formula |
C25 H27 N O4 S |
| Calculated formula |
C25 H27 N O4 S |
| SMILES |
Cc1ccc(cc1)S(=O)(=O)N1CC2CCC=C(C2=C(C1)OC(=O)C)Cc1ccccc1 |
| Title of publication |
Silver-Catalyzed 1,3-Acyloxy Migration/Diels-Alder Reaction of 1,9-Dien-4-yne Esters to Partially Hydrogenated Isoquinolines. |
| Authors of publication |
Zhao, Yichao; Jin, Jianwen; Boyle, Joshua William; Lee, Bo Ra; Day, David Philip; Susanti, Dewi; Clarkson, Guy James; Chan, Philip Wai Hong |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2017 |
| Journal volume |
82 |
| Journal issue |
6 |
| Pages of publication |
2826 - 2834 |
| a |
11.21961 ± 0.00004 Å |
| b |
11.09937 ± 0.00005 Å |
| c |
18.19019 ± 0.00007 Å |
| α |
90° |
| β |
104.933 ± 0.0004° |
| γ |
90° |
| Cell volume |
2188.73 ± 0.016 Å3 |
| Cell temperature |
150 ± 2 K |
| Ambient diffraction temperature |
150 ± 2 K |
| Number of distinct elements |
5 |
| 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 |
0.0405 |
| Residual factor for significantly intense reflections |
0.0403 |
| Weighted residual factors for significantly intense reflections |
0.1104 |
| Weighted residual factors for all reflections included in the refinement |
0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.04 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4032344.html
