Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244142
Preview
| Coordinates | 2244142.cif |
|---|---|
| Structure factors | 2244142.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Bromo-2,3-dihydropyrrolo[2,1-<i>b</i>]quinazolin-9(1<i>H</i>)-one |
|---|---|
| Formula | C11 H9 Br N2 O |
| Calculated formula | C11 H9 Br N2 O |
| SMILES | Brc1ccc2nc3CCCn3c(=O)c2c1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT calculations of 7-bromo-2,3-dihydropyrrolo[2,1-<i>b</i>]quinazolin-9(1<i>H</i>)-one |
| Authors of publication | Tojiboev, Akmaljon; Elmuradov, Burkhon; Kattaev, Nuritdin; Abdurazakov, Asqar; Nasrullayev, Azizbek; Tashkhodjaev, Bakhodir |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 9 |
| a | 7.5654 ± 0.0003 Å |
| b | 11.4972 ± 0.0002 Å |
| c | 12.1025 ± 0.0003 Å |
| α | 90° |
| β | 105.583 ± 0.003° |
| γ | 90° |
| Cell volume | 1013.99 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0382 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277184 (current) | 2022-08-10 | cif/ hkl/ Adding structures of 2244142 via cif-deposit CGI script. |
2244142.cif 2244142.hkl |
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.