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Information card for entry 4032462
Preview
| Coordinates | 4032462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H11 N |
|---|---|
| Calculated formula | C13 H11 N |
| SMILES | c12cc(C)ccc1[nH]c1ccccc21 |
| Title of publication | A Palladium-Catalyzed Ullmann Cross-Coupling/Reductive Cyclization Route to the Carbazole Natural Products 3-Methyl-9H-carbazole, Glycoborine, Glycozoline, Clauszoline K, Mukonine, and Karapinchamine A. |
| Authors of publication | Yan, Qiao; Gin, Emma; Wasinska-Kalwa, Malgorzata; Banwell, Martin G.; Carr, Paul D. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 8 |
| Pages of publication | 4148 - 4159 |
| a | 20.399 ± 0.0008 Å |
| b | 5.7846 ± 0.0002 Å |
| c | 7.8899 ± 0.0003 Å |
| α | 90° |
| β | 98.458 ± 0.004° |
| γ | 90° |
| Cell volume | 920.88 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| 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 | 0.0586 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for all reflections | 0.0962 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032462.cif |
| 196023 | 2017-05-04 | cif/ Adding structures of 4032462 via cif-deposit CGI script. |
4032462.cif |
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Users of the data should acknowledge the original authors of the
structural data.