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Information card for entry 1556039
Preview
| Coordinates | 1556039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H13 Br F3 N O3 |
|---|---|
| Calculated formula | C16 H13 Br F3 N O3 |
| SMILES | Brc1ccc(c(c1)C(=N\O)\C[C@@](C(F)(F)F)(c1ccccc1)O)O |
| Title of publication | Organocatalytic Enantioselective Cross-Aldol Reaction of o-Hydroxyarylketones and Trifluoromethyl Ketones. |
| Authors of publication | Wang, Pei; Li, Hong-Feng; Zhao, Jia-Zhen; Du, Zhi-Hong; Da, Chao-Shan |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 10 |
| Pages of publication | 2634 - 2637 |
| a | 5.8132 ± 0.0014 Å |
| b | 8.851 ± 0.002 Å |
| c | 31.166 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1603.6 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 6 |
| 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 | 0.0725 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239360 (current) | 2019-11-24 | cif/ Adding structures of 1556039 via cif-deposit CGI script. |
1556039.cif |
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Users of the data should acknowledge the original authors of the
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