Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242780
Preview
| Coordinates | 2242780.cif |
|---|---|
| Structure factors | 2242780.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Dichloromethyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-2-one |
|---|---|
| Formula | C10 H8 Cl2 N2 O |
| Calculated formula | C10 H8 Cl2 N2 O |
| SMILES | ClC(Cl)C1=Nc2ccccc2NC(=O)C1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-2-one |
| Authors of publication | Chkirate, Karim; Kansiz, Sevgi; Karrouchi, Khalid; Mague, Joel T.; Dege, Necmi; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 33 - 37 |
| a | 12.1783 ± 0.0006 Å |
| b | 5.7217 ± 0.0003 Å |
| c | 14.8258 ± 0.0007 Å |
| α | 90° |
| β | 95.74 ± 0.001° |
| γ | 90° |
| Cell volume | 1027.89 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0285 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0735 |
| Weighted residual factors for all reflections included in the refinement | 0.0737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212547 (current) | 2018-12-12 | cif/ hkl/ Adding structures of 2242780 via cif-deposit CGI script. |
2242780.cif 2242780.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.