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Information card for entry 7157974
Preview
| Coordinates | 7157974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H17 Br N2 O3 |
|---|---|
| Calculated formula | C19 H17 Br N2 O3 |
| SMILES | Brc1ccc(cc1)C/C(Nc1ccccc1)=C1/C(=O)N(C(=O)C1O)C |
| Title of publication | Catalyst-free synthesis of isoxazolidine from nitrosoarene and haloalkyne via a 1,2-halo-migration/[3 + 2] cycloaddition cascade. |
| Authors of publication | Qiu, Shaotong; Cao, Tongxiang; Zhu, Shifa |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 14 |
| Pages of publication | 3139 - 3143 |
| a | 12.4819 ± 0.0003 Å |
| b | 5.4926 ± 0.0002 Å |
| c | 25.2518 ± 0.0007 Å |
| α | 90° |
| β | 101.834 ± 0.003° |
| γ | 90° |
| Cell volume | 1694.42 ± 0.09 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0772 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264952 (current) | 2021-05-05 | cif/ Updating files of 7157974, 7157975 Original log message: Adding full bibliography for 7157974--7157975.cif. |
7157974.cif |
| 263156 | 2021-03-19 | cif/ Adding structures of 7157974, 7157975 via cif-deposit CGI script. |
7157974.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.