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Information card for entry 7131423
Preview
| Coordinates | 7131423.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H9 Cl F3 N O |
|---|---|
| Calculated formula | C11 H9 Cl F3 N O |
| SMILES | Clc1ccc(cc1)C1=NOC(C1)CC(F)(F)F |
| Title of publication | Mediator-free electrochemical trifluoromethylation: a cascade approach for the synthesis of trifluoromethylated isoxazolines. |
| Authors of publication | Mahanty, Kingshuk; Saha, Suman Kumar; Halder, Atreyee; De Sarkar, Suman |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2023 |
| Journal volume | 59 |
| Journal issue | 30 |
| Pages of publication | 4467 - 4470 |
| a | 14.0286 ± 0.0003 Å |
| b | 10.8221 ± 0.0002 Å |
| c | 7.36612 ± 0.00015 Å |
| α | 90° |
| β | 102.292 ± 0.002° |
| γ | 90° |
| Cell volume | 1092.68 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0399 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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 |
|---|---|---|---|
| 283085 (current) | 2023-05-05 | cif/ Updating files of 7131423 Original log message: Adding full bibliography for 7131423.cif. |
7131423.cif |
| 281916 | 2023-03-17 | cif/ Adding structures of 7131423 via cif-deposit CGI script. |
7131423.cif |
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Users of the data should acknowledge the original authors of the
structural data.