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Information card for entry 7155017
Preview
| Coordinates | 7155017.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R,Z)-3-(4-fluorophenyl)-2-(hydroxyimino)-3-(trifluoromethyl)-3,5,6,7-tetrahydrobenzofuran-4(2H)-one |
|---|---|
| Formula | C15 H11 F4 N O3 |
| Calculated formula | C15 H11 F4 N O3 |
| SMILES | Fc1ccc([C@@]2(/C(=N/O)OC3=C2C(=O)CCC3)C(F)(F)F)cc1 |
| Title of publication | The squaramide-catalyzed asymmetric Michael/cyclization tandem reaction for the synthesis of chiral trifluoromethylated hydroxyimino tetrahydrobenzofuranones. |
| Authors of publication | Liu, Wei; Lai, Xiaoyan; Zha, Gaofeng; Xu, Yan; Sun, Panpan; Xia, Tao; Shen, Yongcun |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 14 |
| Pages of publication | 3603 - 3607 |
| a | 8.7967 ± 0.0004 Å |
| b | 9.2428 ± 0.0004 Å |
| c | 17.2636 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1403.64 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0439 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155017.cif |
| 181798 | 2016-04-05 | cif/ Updating files of 7155017 Original log message: Adding full bibliography for 7155017.cif. |
7155017.cif |
| 178041 | 2016-03-09 | cif/ Adding structures of 7155017 via cif-deposit CGI script. |
7155017.cif |
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Users of the data should acknowledge the original authors of the
structural data.