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Information card for entry 7157738
Preview
| Coordinates | 7157738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H17 N5 O2 |
|---|---|
| Calculated formula | C23 H17 N5 O2 |
| SMILES | n1(c2ccc(cc2)C)c(c2ccccc2)c(N(=O)=O)c(c1c1ccccc1)N=N#N |
| Title of publication | Copper and manganese co-mediated cascade aza-Michael addition/cyclization and azidation of 1,3-enynes: regioselective synthesis of fully substituted azido pyrroles. |
| Authors of publication | Ge, Junying; Ding, Qiuping; Yang, Man; He, Tian; Peng, Yiyuan |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 43 |
| Pages of publication | 8908 - 8915 |
| a | 11.158 ± 0.002 Å |
| b | 11.434 ± 0.002 Å |
| c | 15.708 ± 0.003 Å |
| α | 90° |
| β | 96.925 ± 0.004° |
| γ | 90° |
| Cell volume | 1989.4 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1534 |
| Residual factor for significantly intense reflections | 0.1017 |
| Weighted residual factors for significantly intense reflections | 0.2944 |
| Weighted residual factors for all reflections included in the refinement | 0.3298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157738.cif |
| 259621 | 2020-12-06 | cif/ Updating files of 7157738 Original log message: Adding full bibliography for 7157738.cif. |
7157738.cif |
| 258504 | 2020-10-21 | cif/ Adding structures of 7157738 via cif-deposit CGI script. |
7157738.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.