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Information card for entry 7154574
Preview
| Coordinates | 7154574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 F3 N O |
|---|---|
| Calculated formula | C22 H16 F3 N O |
| SMILES | O1C(=Nc2c(C1(c1ccccc1)CC(F)(F)F)cccc2)c1ccccc1 |
| Title of publication | Copper-catalyzed trifluoromethylation of alkenes: synthesis of trifluoromethylated benzoxazines. |
| Authors of publication | Jana, Sadhan; Ashokan, Athira; Kumar, Shailesh; Verma, Ajay; Kumar, Sangit |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 31 |
| Pages of publication | 8411 - 8415 |
| a | 16.972 ± 0.003 Å |
| b | 11.3201 ± 0.0016 Å |
| c | 18.722 ± 0.003 Å |
| α | 90° |
| β | 98.676 ± 0.005° |
| γ | 90° |
| Cell volume | 3555.8 ± 1 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1296 |
| Residual factor for significantly intense reflections | 0.0842 |
| Weighted residual factors for significantly intense reflections | 0.2066 |
| Weighted residual factors for all reflections included in the refinement | 0.2331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.149 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7154574.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7154574.cif |
| 153269 | 2015-08-08 | cif/ Updating files of 7154572, 7154573, 7154574 Original log message: Adding full bibliography for 7154572--7154574.cif. |
7154574.cif |
| 139994 | 2015-07-04 | cif/ Adding structures of 7154572, 7154573, 7154574 via cif-deposit CGI script. |
7154574.cif |
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Users of the data should acknowledge the original authors of the
structural data.