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Information card for entry 2243741
Preview
| Coordinates | 2243741.cif |
|---|---|
| Structure factors | 2243741.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-(2-Oxo-1,2,3,4-tetrahydroquinolin-8-yl)-1-[(6-phenylpyridin-3-yl)methyl]piperazin-1-ium chloride |
|---|---|
| Formula | C25 H27 Cl N4 O |
| Calculated formula | C25 H27 Cl N4 O |
| SMILES | O=C1Nc2c(CC1)cccc2N1CC[NH+](CC1)Cc1cc(cnc1)c1ccccc1.[Cl-] |
| Title of publication | Crystal structure and Hirshfeld surface analysis of the hydrochloride salt of 8-{4-[(6-phenylpyridin-3-yl)methyl]piperazin-1-yl}-3,4-dihydroquinolin-2(1<i>H</i>)-one |
| Authors of publication | Ullah, Nisar; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 208 - 212 |
| a | 8.4791 ± 0.0008 Å |
| b | 10.4091 ± 0.001 Å |
| c | 13.6862 ± 0.0014 Å |
| α | 90.138 ± 0.008° |
| β | 94.833 ± 0.008° |
| γ | 113.745 ± 0.007° |
| Cell volume | 1100.9 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0683 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.833 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261321 (current) | 2021-01-30 | cif/ hkl/ Adding structures of 2243741 via cif-deposit CGI script. |
2243741.cif 2243741.hkl |
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Users of the data should acknowledge the original authors of the
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