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Information card for entry 1563748
Preview
| Coordinates | 1563748.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266756 (current) | 2021-06-29 | cif/ Adding structures of 1563748 via cif-deposit CGI script. |
1563748.cif |
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Users of the data should acknowledge the original authors of the
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