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Information card for entry 4031993
Preview
| Coordinates | 4031993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H21 N O2 |
|---|---|
| Calculated formula | C30 H21 N O2 |
| SMILES | [nH]1c(c(c(c1c1ccccc1)C(=O)c1ccccc1)c1ccccc1)C(=O)c1ccccc1 |
| Title of publication | A Photoinduced Cobalt-Catalyzed Synthesis of Pyrroles through in Situ-Generated Acylazirines. |
| Authors of publication | Pusch, Stefan; Kowalczyk, Danuta; Opatz, Till |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 10 |
| Pages of publication | 4170 - 4178 |
| a | 29.279 ± 0.002 Å |
| b | 9.9611 ± 0.0005 Å |
| c | 15.2419 ± 0.0012 Å |
| α | 90° |
| β | 96.311 ± 0.006° |
| γ | 90° |
| Cell volume | 4418.4 ± 0.5 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0886 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4031993.cif |
| 183542 | 2016-06-16 | cif/ Adding structures of 4031993 via cif-deposit CGI script. |
4031993.cif |
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Users of the data should acknowledge the original authors of the
structural data.