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Information card for entry 1548668
Preview
| Coordinates | 1548668.cif |
|---|---|
| Structure factors | 1548668.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-[6-(4-Methoxyphenyl)-2-methylpyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)quinoline |
|---|---|
| Formula | C26 H27 N5 O |
| Calculated formula | C26 H27 N5 O |
| SMILES | n1c(N2CCN(CC2)C)c(c2nc(nc(c3ccc(OC)cc3)c2)C)cc2c1cccc2 |
| Title of publication | 3-[6-(4-Methoxyphenyl)-2-methylpyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)quinoline |
| Authors of publication | Singh, Vikram. D.; Anthal, Sumati; Desai, N. R.; Arunakumar, D. B.; Sreenivasa, S.; Kamni; Kant, Rajni |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180030 |
| a | 11.9896 ± 0.0009 Å |
| b | 18.4215 ± 0.0013 Å |
| c | 10.9903 ± 0.001 Å |
| α | 90° |
| β | 110.153 ± 0.009° |
| γ | 90° |
| Cell volume | 2278.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.137 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1272 |
| Weighted residual factors for all reflections included in the refinement | 0.1649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205176 (current) | 2018-01-13 | cif/ hkl/ Adding structures of 1548668 via cif-deposit CGI script. |
1548668.cif 1548668.hkl |
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Users of the data should acknowledge the original authors of the
structural data.