Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551722
Preview
| Coordinates | 1551722.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 8-(6-Chloro-p yridin-3-ylmethyl)-2,6,7,8-tetrahydro- imidazo[2,1-c][1,2,6-Chloropyridyl-3-yl-4] triazin-3-one |
|---|---|
| Formula | C11 H12 Cl N5 O |
| Calculated formula | C11 H12 Cl N5 O |
| SMILES | Clc1ncc(cc1)CN1CCN2CC(=O)NN=C12 |
| Title of publication | Crystal Structure of 8-(6-Chloro-pyridin-3-ylmethyl)-2,6,7,8-tetrahydroimidazo[2,1-c][1,2,6-chloropyridyl-3-yl-4] triazin-3-one |
| Authors of publication | KAPOOR, Kamini; GUPTA, Vivek K.; DESHMUKH, Madhukar B.; SRIPANAVAR, Chaten S. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2011 |
| Journal volume | 27 |
| Pages of publication | 55 |
| a | 10.1095 ± 0.0003 Å |
| b | 10.4038 ± 0.0003 Å |
| c | 11.9047 ± 0.0003 Å |
| α | 90° |
| β | 101.013 ± 0.003° |
| γ | 90° |
| Cell volume | 1229.04 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551722.cif |
| 216334 | 2019-06-20 | cif/ Adding structures of 1551722 via cif-deposit CGI script. |
1551722.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.