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Information card for entry 1554372
Preview
| Coordinates | 1554372.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H19 Cl F N O6 |
|---|---|
| Calculated formula | C21 H19 Cl F N O6 |
| SMILES | N12O[C@@H](C[C@@]2(F)[C@@H](C(O1)(C(=O)OC)C(=O)OC)c1ccc(Cl)cc1)c1ccccc1.N12O[C@H](C[C@]2(F)[C@H](C(O1)(C(=O)OC)C(=O)OC)c1ccc(Cl)cc1)c1ccccc1 |
| Title of publication | Fluoronitroalkenes in tandem [4 + 1]/[3 + 2]-cycloaddition: one-pot three-component assembly of fluorinated bicyclic nitroso acetals |
| Authors of publication | Motornov, Vladimir A.; Tabolin, Andrey A.; Novikov, Roman A.; Nelyubina, Yulia V.; Nenajdenko, Valentine G.; Ioffe, Sema L. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 17 |
| Pages of publication | 2588 |
| a | 9.5372 ± 0.0007 Å |
| b | 10.0615 ± 0.0008 Å |
| c | 11.5029 ± 0.0009 Å |
| α | 74.116 ± 0.002° |
| β | 83.655 ± 0.002° |
| γ | 71.87 ± 0.002° |
| Cell volume | 1008.56 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
1554372.cif |
| 237169 | 2019-11-24 | cif/ Adding structures of 1554372, 1554373 via cif-deposit CGI script. |
1554372.cif |
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Users of the data should acknowledge the original authors of the
structural data.