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Information card for entry 7135161
Preview
| Coordinates | 7135161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H27 N3 O4 S2 |
|---|---|
| Calculated formula | C29 H27 N3 O4 S2 |
| Title of publication | Synthesis of pyrrolo[3,4-c]pyridines via metal-free cross-coupling/cyclization cascades of β-ketothioamides with 2aroylmalononitrile at room temperature |
| Authors of publication | Yadav, Anup Kumar; Kumar, Vipin; Singh, Saurabh; Samai, Subhasis; Singh, Maya Shankar |
| Journal of publication | Chemical Communications |
| Year of publication | 2025 |
| a | 21.6291 ± 0.0002 Å |
| b | 8.6367 ± 0.0001 Å |
| c | 30.4166 ± 0.0002 Å |
| α | 90° |
| β | 94.806 ± 0.001° |
| γ | 90° |
| Cell volume | 5661.97 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1372 |
| Weighted residual factors for all reflections included in the refinement | 0.1434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 303253 (current) | 2025-11-12 | cif/ Adding structures of 7135161 via cif-deposit CGI script. |
7135161.cif |
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