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Information card for entry 1568766
Preview
| Coordinates | 1568766.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ethyl 5-(4-nitrophenyl)-3-phenylisothiazole-4-carboxylate |
|---|---|
| Formula | C9 H7 N O2 S0.5 |
| Calculated formula | C9 H7 N O2 S0.5 |
| Title of publication | The effect of the C5-substituent on regioselectivity in the Rh(i)-catalyzed intermolecular transannulation of 1,2,3-thiadiazoles with phenylacetylene |
| Authors of publication | Tokareva, Marina A.; Pernik, Indrek; Messerle, Barbara A.; Glukhareva, Tatiana V.; Keaveney, Sinead T. |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2023 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 2772 - 2782 |
| a | 8.8717 ± 0.0004 Å |
| b | 8.9788 ± 0.0004 Å |
| c | 10.5747 ± 0.0004 Å |
| α | 100.966 ± 0.004° |
| β | 100.107 ± 0.004° |
| γ | 93.879 ± 0.004° |
| Cell volume | 809.68 ± 0.06 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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 |
|---|---|---|---|
| 284162 (current) | 2023-06-05 | cif/ Updating files of 1568765, 1568766, 1568767, 1568768 Original log message: Adding full bibliography for 1568765--1568768.cif. |
1568766.cif |
| 282215 | 2023-04-04 | cif/ Adding structures of 1568765, 1568766, 1568767, 1568768 via cif-deposit CGI script. |
1568766.cif |
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Users of the data should acknowledge the original authors of the
structural data.