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Information card for entry 4035411
Preview
| Coordinates | 4035411.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H15 Cl N2 O3 |
|---|---|
| Calculated formula | C20 H15 Cl N2 O3 |
| SMILES | Clc1ccc(N2C(=O)c3n([C@@H]([C@@H]2c2ccccc2)C(=O)O)ccc3)cc1.Clc1ccc(N2C(=O)c3n([C@H]([C@H]2c2ccccc2)C(=O)O)ccc3)cc1 |
| 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 | 18.6801 ± 0.0003 Å |
| b | 8.6609 ± 0.00013 Å |
| c | 10.87942 ± 0.00017 Å |
| α | 90° |
| β | 105.924 ± 0.0017° |
| γ | 90° |
| Cell volume | 1692.6 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
4035411.cif |
| 226869 | 2019-11-11 | cif/ Adding structures of 4035411 via cif-deposit CGI script. |
4035411.cif |
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Users of the data should acknowledge the original authors of the
structural data.