Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7157371
Preview
| Coordinates | 7157371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | pyrrole |
|---|---|
| Chemical name | 1-(5-(1H-benzo[d][1,2,3]triazole-1-carbonyl)-4-(4-bromophenyl)-2-methyl-1H-pyrrol-3-yl)ethan-1-one |
| Formula | C20 H15 Br N4 O2 |
| Calculated formula | C20 H15 Br N4 O2 |
| SMILES | Brc1ccc(c2c(c([nH]c2C(=O)n2nnc3c2cccc3)C)C(=O)C)cc1 |
| Title of publication | 1-(2H-Azirine-2-carbonyl)benzotriazoles: building blocks for the synthesis of pyrrole-containing heterocycles. |
| Authors of publication | Galenko, Ekaterina E.; Shakirova, Firuza M.; Bodunov, Vladimir A.; Novikov, Mikhail S.; Khlebnikov, Alexander F. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 12 |
| Pages of publication | 2283 - 2296 |
| a | 16.093 ± 0.0001 Å |
| b | 13.1541 ± 0.0001 Å |
| c | 16.9863 ± 0.0001 Å |
| α | 90° |
| β | 99.884 ± 0.001° |
| γ | 90° |
| Cell volume | 3542.44 ± 0.04 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0349 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7157371.cif |
| 295862 | 2024-11-09 | cif/7: Fixing Z values and formulae |
7157371.cif |
| 250373 | 2020-04-05 | cif/ Updating files of 7157371 Original log message: Adding full bibliography for 7157371.cif. |
7157371.cif |
| 248726 | 2020-03-04 | cif/ Adding structures of 7157371 via cif-deposit CGI script. |
7157371.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.