Information card for entry 1563748
| Formula |
C12 H13 N O3 |
| Calculated formula |
C12 H13 N O3 |
| SMILES |
O(C(=O)C1ON=C(c2ccccc2)C1)CC |
| Title of publication |
[2 + 2 + 1] Cycloaddition of N-tosylhydrazones, tert-butyl nitrite and alkenes: a general and practical access to isoxazolines |
| Authors of publication |
Ma, Liang; Jin, Feng; Cheng, Xionglve; Tao, Suyan; Jiang, Gangzhong; Li, Xingxing; Yang, Jinwei; Bao, Xiaoguang; Wan, Xiaobing |
| Journal of publication |
Chemical Science |
| Year of publication |
2021 |
| a |
7.4807 ± 0.0003 Å |
| b |
8.622 ± 0.0004 Å |
| c |
9.8229 ± 0.0004 Å |
| α |
68.545 ± 0.001° |
| β |
71.492 ± 0.001° |
| γ |
84.162 ± 0.001° |
| Cell volume |
559.09 ± 0.04 Å3 |
| Cell temperature |
120.03 K |
| Ambient diffraction temperature |
120.03 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 |
0.0505 |
| Residual factor for significantly intense reflections |
0.0473 |
| Weighted residual factors for significantly intense reflections |
0.1272 |
| Weighted residual factors for all reflections included in the refinement |
0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.048 |
| 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/1563748.html
