Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242793
Preview
| Coordinates | 2242793.cif |
|---|---|
| Structure factors | 2242793.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,4-Dihydro-2-(2,4-dioxo-6-methylpyran-3-ylidene)-4-(4-pyridin-4-yl)-1,5-benzodiazepine |
|---|---|
| Formula | C20 H17 N3 O3 |
| Calculated formula | C20 H17 N3 O3 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 3,4-dihydro-2-(2,4-dioxo-6-methylpyran-3-ylidene)-4-(4-pyridin-4-yl)-1,5-benzodiazepine |
| Authors of publication | El Ghayati, Lhoussaine; Ramli, Youssef; Hökelek, Tuncer; Labd Taha, Mohamed; Mague, Joel T.; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 94 - 98 |
| a | 10.509 ± 0.009 Å |
| b | 7.435 ± 0.006 Å |
| c | 21.367 ± 0.016 Å |
| α | 90° |
| β | 103.041 ± 0.015° |
| γ | 90° |
| Cell volume | 1626 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0577 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1301 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212655 (current) | 2018-12-19 | cif/ hkl/ Adding structures of 2242793 via cif-deposit CGI script. |
2242793.cif 2242793.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.