Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553209
Preview
| Coordinates | 1553209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-((4,4-dimethyl-3-phenyl-4,5-dihydroisoxazol-5-yl)methyl)-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione |
|---|---|
| Formula | C28 H26 N2 O3 |
| Calculated formula | C28 H26 N2 O3 |
| SMILES | O1N=C(c2ccccc2)C(C1CC1=C(C2(N(C1=O)C)C=CC(=O)C=C2)c1ccccc1)(C)C |
| Title of publication | Synthesis of isoxazoline-featured oxindoles by iminoxyl radical-promoted cascade oxyalkylation/alkylarylation of alkenes |
| Authors of publication | Yang, Xiu-Long; Long, Yan; Chen, Fei; Han, Bing |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 184 |
| a | 15.8733 ± 0.0011 Å |
| b | 11.8466 ± 0.0006 Å |
| c | 12.3385 ± 0.0008 Å |
| α | 90° |
| β | 99.402 ± 0.006° |
| γ | 90° |
| Cell volume | 2289 ± 0.2 Å3 |
| Cell temperature | 293.69 ± 0.1 K |
| Ambient diffraction temperature | 293.69 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1327 |
| Residual factor for significantly intense reflections | 0.0649 |
| Weighted residual factors for significantly intense reflections | 0.1287 |
| Weighted residual factors for all reflections included in the refinement | 0.1683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553209.cif |
| 233701 | 2019-11-23 | cif/ Adding structures of 1553208, 1553209 via cif-deposit CGI script. |
1553209.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.