Information card for entry 7221601
| Formula |
C30 H28 N2 O3 |
| Calculated formula |
C30 H28 N2 O3 |
| SMILES |
O=C1N(N=C([C@@]21[C@@H](CC=C([C@H]2c1ccccc1)C(=O)OCC)c1ccccc1)C)c1ccccc1.O=C1N(N=C([C@]21[C@H](CC=C([C@@H]2c1ccccc1)C(=O)OCC)c1ccccc1)C)c1ccccc1 |
| Title of publication |
Phosphine-catalyzed [4 + 2] cycloaddition of unsaturated pyrazolones with allenoates: a concise approach toward spiropyrazolones |
| Authors of publication |
Yang, Wenjun; Zhang, Yunpeng; Qiu, Shuxian; Zhao, Chuanqi; Zhang, Lei; Liu, Honglei; Zhou, Leijie; Xiao, Yumei; Guo, Hongchao |
| Journal of publication |
RSC Adv. |
| Year of publication |
2015 |
| Journal volume |
5 |
| Journal issue |
77 |
| Pages of publication |
62343 |
| a |
9.994 ± 0.003 Å |
| b |
10.991 ± 0.006 Å |
| c |
12.398 ± 0.008 Å |
| α |
107.882 ± 0.004° |
| β |
108.124 ± 0.01° |
| γ |
95.032 ± 0.006° |
| Cell volume |
1206.2 ± 1.1 Å3 |
| Cell temperature |
173 ± 2 K |
| Ambient diffraction temperature |
173 ± 2 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 |
0.0517 |
| Residual factor for significantly intense reflections |
0.0487 |
| Weighted residual factors for significantly intense reflections |
0.1218 |
| Weighted residual factors for all reflections included in the refinement |
0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.12 |
| Diffraction radiation wavelength |
0.71073 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/7221601.html
