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Information card for entry 7061253
Preview
| Coordinates | 7061253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H12 Cl N O S |
|---|---|
| Calculated formula | C19 H12 Cl N O S |
| SMILES | Clc1ccc(c2cc3SC=Cn3c2C(=O)c2ccccc2)cc1 |
| Title of publication | Oxidative [3+2]-annulation of nitroalkenes and azolium ylides in the presence of Cu(ii): efficient synthesis of [5,5]-annulated N-fused heterocycles |
| Authors of publication | Motornov, Vladimir A.; Tabolin, Andrey A.; Ioffe, Sema L. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2022 |
| Journal volume | 46 |
| Journal issue | 9 |
| Pages of publication | 4134 - 4141 |
| a | 7.3208 ± 0.0002 Å |
| b | 9.0728 ± 0.0002 Å |
| c | 12.5495 ± 0.0003 Å |
| α | 73.212 ± 0.001° |
| β | 81.338 ± 0.001° |
| γ | 73.194 ± 0.001° |
| Cell volume | 761.88 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273401 (current) | 2022-03-05 | cif/ Updating files of 7061251, 7061252, 7061253 Original log message: Adding full bibliography for 7061251--7061253.cif. |
7061253.cif |
| 272266 | 2022-01-27 | cif/ Adding structures of 7061251, 7061252, 7061253 via cif-deposit CGI script. |
7061253.cif |
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Users of the data should acknowledge the original authors of the
structural data.