Information card for entry 1554939
| Formula |
C15 H13 N3 O2 |
| Calculated formula |
C15 H13 N3 O2 |
| SMILES |
O(C(=O)c1c(c(c(nc1)N)C#N)c1ccccc1)CC |
| Title of publication |
Synthetic approach to skeletally diverse nitrogen heterocycles from dicyano-2-methylenebut-3-enoates |
| Authors of publication |
Zhang, Xiang; Huang, Qing-Fei; Zou, Wen-Lin; Li, Qing-Zhu; Feng, Xin; Jia, Zhi-Qiang; Liu, Yue; Li, Jun-Long; Wang, Qi-Wei |
| Journal of publication |
Organic Chemistry Frontiers |
| Year of publication |
2019 |
| Journal volume |
6 |
| Journal issue |
19 |
| Pages of publication |
3321 |
| a |
6.9944 ± 0.0003 Å |
| b |
7.8586 ± 0.0004 Å |
| c |
26.1858 ± 0.0011 Å |
| α |
85.696 ± 0.004° |
| β |
89.837 ± 0.004° |
| γ |
79.658 ± 0.004° |
| Cell volume |
1411.87 ± 0.11 Å3 |
| Cell temperature |
296.9 ± 0.6 K |
| Ambient diffraction temperature |
296.9 ± 0.6 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 |
0.0788 |
| Residual factor for significantly intense reflections |
0.0706 |
| Weighted residual factors for significantly intense reflections |
0.1941 |
| Weighted residual factors for all reflections included in the refinement |
0.2078 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.019 |
| 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/1554939.html
