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Information card for entry 1570375
Preview
| Coordinates | 1570375.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 F N2 O2 S |
|---|---|
| Calculated formula | C12 H13 F N2 O2 S |
| SMILES | S1(=O)(=O)N(CC(=C)C)CC(=N1)c1ccc(F)cc1 |
| Title of publication | Convergent synthesis of thiodiazole dioxides from simple ketones and amines through an unusual nitrogen-migration mechanism. |
| Authors of publication | Punjajom, Kunlayanee; Sinclair, Paul P.; Saha, Ishika; Seierstad, Mark; Ameriks, Michael K.; García-Reynaga, Pablo; Lebold, Terry P.; Sarpong, Richmond |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 15 |
| Journal issue | 1 |
| Pages of publication | 328 - 335 |
| a | 21.5943 ± 0.0005 Å |
| b | 5.8735 ± 0.0001 Å |
| c | 9.8361 ± 0.0002 Å |
| α | 90° |
| β | 100.575 ± 0.002° |
| γ | 90° |
| Cell volume | 1226.36 ± 0.04 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0448 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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 |
|---|---|---|---|
| 289398 (current) | 2024-02-04 | cif/ Updating files of 1570375 Original log message: Adding full bibliography for 1570375.cif. |
1570375.cif |
| 287817 | 2023-11-28 | cif/ Adding structures of 1570375 via cif-deposit CGI script. |
1570375.cif |
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Users of the data should acknowledge the original authors of the
structural data.