Information card for entry 1557287
| Formula |
C25 H22 N2 O3 |
| Calculated formula |
C25 H22 N2 O3 |
| SMILES |
O1CC(=C(c2ccccc2)C(CC=C(c2ccccc2)C1)(C#N)C#N)C(=O)OCC |
| Title of publication |
Regiodivergent construction of medium-sized heterocycles from vinylethylene carbonates and allylidenemalononitriles |
| Authors of publication |
Zhang, Xiang; Li, Xiang; Li, Jun-Long; Wang, Qi-Wei; Zou, Wen-Lin; Liu, Yan-Qing; Jia, Zhi-Qiang; Peng, Fu; Han, Bo |
| Journal of publication |
Chemical Science |
| Year of publication |
2020 |
| Journal volume |
11 |
| Journal issue |
11 |
| Pages of publication |
2888 - 2894 |
| a |
9.0919 ± 0.0005 Å |
| b |
9.9836 ± 0.0005 Å |
| c |
11.7719 ± 0.0005 Å |
| α |
90° |
| β |
95.822 ± 0.005° |
| γ |
90° |
| Cell volume |
1063.02 ± 0.09 Å3 |
| Cell temperature |
296.6 ± 0.3 K |
| Ambient diffraction temperature |
296.6 ± 0.3 K |
| Number of distinct elements |
4 |
| Space group number |
4 |
| Hermann-Mauguin space group symbol |
P 1 21 1 |
| Hall space group symbol |
P 2yb |
| Residual factor for all reflections |
0.0573 |
| Residual factor for significantly intense reflections |
0.0549 |
| Weighted residual factors for significantly intense reflections |
0.1433 |
| Weighted residual factors for all reflections included in the refinement |
0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.042 |
| 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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The link is:
https://www.crystallography.net/1557287.html
