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Information card for entry 2311569
Preview
| Coordinates | 2311569.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[2-([1,1'-Biphenyl]-4-yl)-2-oxoethyl]-3-methyl-1,4-dihydropyridin-4-iminium bromide |
|---|---|
| Formula | C20 H19 Br N2 O |
| Calculated formula | C20 H19 Br N2 O |
| SMILES | [Br-].[n+]1(CC(=O)c2ccc(c3ccccc3)cc2)cc(c(N)cc1)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of a pyridiniminium bromide salt: 1-[2-([1,1'-biphen-yl]-4-yl)-2-oxoeth-yl]-3-methyl-1,4-di-hydro-pyridin-4-iminium bromide. |
| Authors of publication | Sheshadri, S. N.; Kwong, Huey Chong; Chidan Kumar, C. S.; Quah, Ching Kheng; Siddaraju, B. P.; Veeraiah, M. K.; Hamid, Muhammad Aiman Bin Abd; Warad, Ismail |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | Pt 5 |
| Pages of publication | 752 - 756 |
| a | 15.3991 ± 0.001 Å |
| b | 7.9078 ± 0.0005 Å |
| c | 15.7645 ± 0.001 Å |
| α | 90° |
| β | 113.037 ± 0.001° |
| γ | 90° |
| Cell volume | 1766.6 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311569.cif |
| 245991 | 2019-12-25 | cif/ Adding structures of 2311569 via cif-deposit CGI script. |
2311569.cif |
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Users of the data should acknowledge the original authors of the
structural data.