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Information card for entry 1555125
Preview
| Coordinates | 1555125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 Br Cl3 N2 O4 |
|---|---|
| Calculated formula | C22 H18 Br Cl3 N2 O4 |
| SMILES | Brc1ccc(cc1)[C@@]1(/N=C/[C@@]2(C1)CC(=O)N(C2=O)c1ccccc1)C(=O)OC.ClC(Cl)Cl |
| Title of publication | Organocatalyzed asymmetric formal [3 + 2] cycloaddition of isocyanoacetates with N-itaconimides: facile access to optically active spiropyrroline succinimide derivatives |
| Authors of publication | Zhao, Mei-Xin; Liu, Qiang; Yu, Kun-Ming; Zhao, Xiao-Li; Shi, Min |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 23 |
| Pages of publication | 3879 |
| a | 13.3229 ± 0.0003 Å |
| b | 6.2024 ± 0.0001 Å |
| c | 15.4655 ± 0.0004 Å |
| α | 90° |
| β | 115.145 ± 0.003° |
| γ | 90° |
| Cell volume | 1156.87 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| 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 |
|---|---|---|---|
| 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. |
1555125.cif |
| 238336 | 2019-11-24 | cif/ Adding structures of 1555125 via cif-deposit CGI script. |
1555125.cif |
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Users of the data should acknowledge the original authors of the
structural data.