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Information card for entry 7157335
Preview
| Coordinates | 7157335.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H15 F3 O4 S |
|---|---|
| Calculated formula | C14 H15 F3 O4 S |
| Title of publication | Enantioselective synthesis of trifluoromethyl substituted cyclohexanones via an organocatalytic cascade Michael/aldol reaction. |
| Authors of publication | Yang, Hongzhou; Wang, Qingqing; Luo, Yuan; Ye, Ling; Li, Xinying; Chen, Feng; Zhao, Zhigang; Li, Xuefeng |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 8 |
| Pages of publication | 1607 - 1611 |
| a | 17.4373 ± 0.0011 Å |
| b | 5.6433 ± 0.0003 Å |
| c | 16.0752 ± 0.0009 Å |
| α | 90° |
| β | 103.086 ± 0.006° |
| γ | 90° |
| Cell volume | 1540.78 ± 0.16 Å3 |
| Cell temperature | 157 ± 10 K |
| Ambient diffraction temperature | 157 ± 10 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.0851 |
| Residual factor for significantly intense reflections | 0.0831 |
| Weighted residual factors for significantly intense reflections | 0.222 |
| Weighted residual factors for all reflections included in the refinement | 0.2261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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 |
|---|---|---|---|
| 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. |
7157335.cif |
| 249025 | 2020-03-05 | cif/ Updating files of 7157334, 7157335 Original log message: Adding full bibliography for 7157334--7157335.cif. |
7157335.cif |
| 247539 | 2020-02-04 | cif/ Adding structures of 7157334, 7157335 via cif-deposit CGI script. |
7157335.cif |
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Users of the data should acknowledge the original authors of the
structural data.