Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244065
Preview
| Coordinates | 2244065.cif |
|---|---|
| Structure factors | 2244065.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-({6-[2-(4-Chlorophenyl)ethenyl]-3-oxo-2,3-dihydropyridazin-4-yl}methyl)pyridin-1-ium chloride dihydrate |
|---|---|
| Formula | C18 H19 Cl2 N3 O3 |
| Calculated formula | C18 H19 Cl2 N3 O3 |
| SMILES | [Cl-].Clc1ccc(/C=C/c2n[nH]c(=O)c(c2)Cc2c[nH+]ccc2)cc1.O.O |
| Title of publication | Crystal structure of (<i>E</i>)-3-({6-[2-(4-chlorophenyl)ethenyl]-3-oxo-2,3-dihydropyridazin-4-yl}methyl)pyridin-1-ium chloride dihydrate |
| Authors of publication | Daoui, Said; Çınar, Emine Berrin; Dege, Necmi; Benchat, Noureddine; Saif, Eiad; Karrouchi, Khalid |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 4 |
| Pages of publication | 458 - 462 |
| a | 19.6562 ± 0.0014 Å |
| b | 7.5587 ± 0.0003 Å |
| c | 26.4903 ± 0.0016 Å |
| α | 90° |
| β | 109.762 ± 0.005° |
| γ | 90° |
| Cell volume | 3704 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0964 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274190 (current) | 2022-04-01 | cif/ hkl/ Adding structures of 2244065 via cif-deposit CGI script. |
2244065.cif 2244065.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.