Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7158085
Preview
| Coordinates | 7158085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 7-fluoro-5-methyl-2-phenylbenzo[e]pyrrolo[3,4-b]azepine-1,3(2H,3aH)-dione |
|---|---|
| Formula | C19 H13 F N2 O2 |
| Calculated formula | C19 H13 F N2 O2 |
| SMILES | Fc1cc2c(C=C3C(=O)N(c4ccccc4)C(=O)C3N=C2C)cc1 |
| Title of publication | Tricyclic 2-benzazepines obtained <i>via</i> an unexpected cyclization involving nitrilium ylides. |
| Authors of publication | Inyutina, Anna; Dar'in, Dmitry; Kantin, Grigory; Krasavin, Mikhail |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 23 |
| Pages of publication | 5068 - 5071 |
| a | 10.5776 ± 0.0002 Å |
| b | 14.3577 ± 0.0002 Å |
| c | 11.1685 ± 0.0003 Å |
| α | 90° |
| β | 115.979 ± 0.003° |
| γ | 90° |
| Cell volume | 1524.77 ± 0.07 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0853 |
| 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 |
|---|---|---|---|
| 267246 (current) | 2021-07-05 | cif/ Updating files of 7158085 Original log message: Adding full bibliography for 7158085.cif. |
7158085.cif |
| 265355 | 2021-05-20 | cif/ Adding structures of 7158085 via cif-deposit CGI script. |
7158085.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.