Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4035408
Preview
| Coordinates | 4035408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 N2 O5 |
|---|---|
| Calculated formula | C22 H20 N2 O5 |
| SMILES | OC(=O)[C@H]1n2c(C(=O)N([C@H]1c1ccc(OC)cc1)c1ccc(OC)cc1)ccc2.OC(=O)[C@@H]1n2c(C(=O)N([C@@H]1c1ccc(OC)cc1)c1ccc(OC)cc1)ccc2 |
| Title of publication | Unusually Reactive Cyclic Anhydride Expands the Scope of the Castagnoli-Cushman Reaction. |
| Authors of publication | Chizhova, Maria; Khoroshilova, Olesya; Dar'in, Dmitry; Krasavin, Mikhail |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 20 |
| Pages of publication | 12722 - 12733 |
| a | 12.6608 ± 0.0006 Å |
| b | 10.8233 ± 0.0005 Å |
| c | 27.9283 ± 0.0011 Å |
| α | 90° |
| β | 94.769 ± 0.004° |
| γ | 90° |
| Cell volume | 3813.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035408.cif |
| 226866 | 2019-11-11 | cif/ Adding structures of 4035408 via cif-deposit CGI script. |
4035408.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.