Information card for entry 4036905
| Formula |
C21 H24 Br N O |
| Calculated formula |
C21 H24 Br N O |
| SMILES |
CC(Br)(C)C(=O)N(Cc1ccccc1)C(=C(C)C)c1ccccc1 |
| Title of publication |
Axially Chiral Enamides: Substituent Effects, Rotation Barriers, and Implications for their Cyclization Reactions. |
| Authors of publication |
Clark, Andrew J.; Curran, Dennis P.; Fox, David J.; Ghelfi, Franco; Guy, Collette S.; Hay, Benjamin; James, Natalie; Phillips, Jessica M.; Roncaglia, Fabrizio; Sellars, Philip B.; Wilson, Paul; Zhang, Hanmo |
| Journal of publication |
The Journal of organic chemistry |
| Year of publication |
2016 |
| Journal volume |
81 |
| Journal issue |
13 |
| Pages of publication |
5547 - 5565 |
| a |
7.9989 ± 0.0002 Å |
| b |
9.6732 ± 0.0002 Å |
| c |
13.3484 ± 0.0003 Å |
| α |
90.048 ± 0.002° |
| β |
96.165 ± 0.002° |
| γ |
112.241 ± 0.003° |
| Cell volume |
949.49 ± 0.04 Å3 |
| Cell temperature |
150 ± 2 K |
| Ambient diffraction temperature |
150 ± 2 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0376 |
| Residual factor for significantly intense reflections |
0.0371 |
| Weighted residual factors for significantly intense reflections |
0.0947 |
| Weighted residual factors for all reflections included in the refinement |
0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.055 |
| 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/4036905.html
