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Information card for entry 7125404
Preview
| Coordinates | 7125404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,2-oxaphosphinine 2-oxide |
|---|---|
| Chemical name | rel-(2R,3S,4R)-2-ethoxy-4,6-diphenyl-3-(4-(trifluoromethyl)phenyl)-3,4-dihydro-1,2-oxaphosphinine 2-oxide |
| Formula | C25 H22 F3 O3 P |
| Calculated formula | C25 H22 F3 O3 P |
| Title of publication | Transition metal-free access to 3,4-dihydro-1,2-oxaphosphinine-2-oxides from phosphonochloridates and chalcones through tandem Michael addition and nucleophilic substitution. |
| Authors of publication | Fu, Zhicheng; Sun, Simin; Yang, Anjian; Sun, Fang; Xu, Jiaxi |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2019 |
| Journal volume | 55 |
| Journal issue | 87 |
| Pages of publication | 13124 - 13127 |
| a | 17.8304 ± 0.0014 Å |
| b | 17.8304 ± 0.0014 Å |
| c | 36.593 ± 0.017 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 10075 ± 5 Å3 |
| Cell temperature | 108.05 ± 0.1 K |
| Ambient diffraction temperature | 108.05 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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 |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7125404.cif |
| 237857 | 2019-11-24 | cif/ Adding structures of 7125403, 7125404 via cif-deposit CGI script. |
7125404.cif |
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Users of the data should acknowledge the original authors of the
structural data.