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Information card for entry 1547678
Preview
| Coordinates | 1547678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 N O3 |
|---|---|
| Calculated formula | C16 H15 N O3 |
| SMILES | c1(cccc2ccccc12)C1CC(C(=O)OCC)=NO1 |
| Title of publication | Coupling Reaction of Cu-Based Carbene and Nitroso Radical: A Tandem Reaction To Construct Isoxazolines. |
| Authors of publication | Chen, Rongxiang; Zhao, Yanwei; Fang, Shangwen; Long, Wenhao; Sun, Hongmei; Wan, Xiaobing |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 21 |
| Pages of publication | 5896 - 5899 |
| a | 11.8722 ± 0.0004 Å |
| b | 8.4475 ± 0.0004 Å |
| c | 26.7964 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2687.42 ± 0.19 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1499 |
| Residual factor for significantly intense reflections | 0.0807 |
| Weighted residual factors for significantly intense reflections | 0.1713 |
| Weighted residual factors for all reflections included in the refinement | 0.2156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547678.cif |
| 202852 | 2017-11-07 | cif/ Updating files of 1547678 Original log message: Adding full bibliography for 1547678.cif. |
1547678.cif |
| 202032 | 2017-10-17 | cif/ Adding structures of 1547678 via cif-deposit CGI script. |
1547678.cif |
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Users of the data should acknowledge the original authors of the
structural data.