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Information card for entry 1554997
Preview
| Coordinates | 1554997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H18 N4 O4 S |
|---|---|
| Calculated formula | C21 H18 N4 O4 S |
| SMILES | s1cccc1c1noc(c1N(=O)=O)C[C@H](CC(=O)c1nccn1C)c1ccccc1 |
| Title of publication | A chiral-at-metal asymmetric catalyzed vinylogous Michael addition of ortho-methyl aromatic nitro compounds for isoxazole derivative synthesis |
| Authors of publication | Li, Shi-Wu; Du, Yu; Kang, Qiang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 15 |
| Pages of publication | 2775 |
| a | 6.0211 ± 0.0002 Å |
| b | 16.1241 ± 0.0005 Å |
| c | 20.634 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2003.25 ± 0.1 Å3 |
| Cell temperature | 127 ± 2 K |
| Ambient diffraction temperature | 127 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.104 |
| Residual factor for significantly intense reflections | 0.0916 |
| Weighted residual factors for significantly intense reflections | 0.2275 |
| Weighted residual factors for all reflections included in the refinement | 0.2394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238261 (current) | 2019-11-24 | cif/ Adding structures of 1554997 via cif-deposit CGI script. |
1554997.cif |
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