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Information card for entry 1554457
Preview
| Coordinates | 1554457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,1- phenylenedioxa-5-phenyl-3,7-bis(ethoxycarbonyl)-3,7-bis(trifluoromethyl)-1-phospha-2,6,8-trioxabicyclo[4.3.2(1,5)]octane |
|---|---|
| Formula | C24 H21 F6 O9 P |
| Calculated formula | C24 H21 F6 O9 P |
| SMILES | [C@]1(C[C@@]2(O[C@@](P3(Oc4ccccc4O3)(O1)O2)(C(=O)OCC)C(F)(F)F)c1ccccc1)(C(=O)OCC)C(F)(F)F.[C@@]1(C[C@]2(O[C@](P3(Oc4ccccc4O3)(O1)O2)(C(=O)OCC)C(F)(F)F)c1ccccc1)(C(=O)OCC)C(F)(F)F |
| Title of publication | Tandem dihetero-Diels‒Alder and Huisgen cycloaddition reactions. Synthesis, crystal structure and hydrolysis of the novel cage phosphoranes |
| Authors of publication | Khasiyatullina, Nadezhda R.; Baronova, Tamara A.; Mironova, Ekaterina V.; Fayzullin, Robert R.; Litvinov, Igor A.; Efimov, Sergey V.; Musin, Rashid Z.; Klochkov, Vladimir V.; Mironov, Vladimir F. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 21 |
| Pages of publication | 3113 |
| a | 10.7892 ± 0.0006 Å |
| b | 11.1562 ± 0.0006 Å |
| c | 11.7122 ± 0.0006 Å |
| α | 101.788 ± 0.003° |
| β | 99.647 ± 0.003° |
| γ | 106.558 ± 0.003° |
| Cell volume | 1283.93 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0813 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237249 (current) | 2019-11-24 | cif/ Adding structures of 1554454, 1554455, 1554456, 1554457, 1554458 via cif-deposit CGI script. |
1554457.cif |
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Users of the data should acknowledge the original authors of the
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