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Information card for entry 1555193
Preview
| Coordinates | 1555193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7-(2H-Indazol-2-yl)-11-tosyl-6a,11a-dihydro-11H-benzo[a]carbazole |
|---|---|
| Formula | C30 H23 N3 O2 S |
| Calculated formula | C30 H23 N3 O2 S |
| SMILES | [C@H]12c3ccccc3C=C[C@@H]2c2c(n3nc4c(c3)cccc4)cccc2N1S(=O)(=O)c1ccc(C)cc1.[C@@H]12c3ccccc3C=C[C@H]2c2c(n3nc4c(c3)cccc4)cccc2N1S(=O)(=O)c1ccc(C)cc1 |
| Title of publication | Rh-Catalyzed C–C/C–N bond formation via C–H activation: synthesis of 2H-indazol-2-yl-benzo[a]carbazoles |
| Authors of publication | Vivek Kumar, Sundaravel; Banerjee, Sonbidya; Punniyamurthy, Tharmalingam |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 23 |
| Pages of publication | 3885 |
| a | 13.65 ± 0.003 Å |
| b | 9.7451 ± 0.0019 Å |
| c | 19.194 ± 0.004 Å |
| α | 90° |
| β | 105.2 ± 0.03° |
| γ | 90° |
| Cell volume | 2463.9 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0793 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555193.cif |
| 238380 | 2019-11-24 | cif/ Adding structures of 1555193 via cif-deposit CGI script. |
1555193.cif |
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