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Information card for entry 2022463
Preview
| Coordinates | 2022463.cif |
|---|---|
| Structure factors | 2022463.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Methyl-1-(2-methylphenyl)-6-phenylpyrimidine-2(1<i>H</i>)-selenone |
|---|---|
| Formula | C18 H16 N2 Se |
| Calculated formula | C18 H16 N2 Se |
| SMILES | c1(nc(cc(n1c1ccccc1C)c1ccccc1)C)=[Se] |
| Title of publication | Influence of chlorine and methyl substituents and their position on the antimicrobial activities and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1<i>H</i>)-selenone derivatives |
| Authors of publication | Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar; Żesławska, Ewa |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| Pages of publication | 649 - 658 |
| a | 13.691 ± 0.0004 Å |
| b | 11.2468 ± 0.0002 Å |
| c | 10.3665 ± 0.0002 Å |
| α | 90° |
| β | 106.98 ± 0.003° |
| γ | 90° |
| Cell volume | 1526.65 ± 0.06 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0488 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0853 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271917 (current) | 2022-01-07 | cif/ Updating files of 2022463, 2022464, 2022465, 2022466 Original log message: Adding full bibliography for 2022463--2022466.cif. |
2022463.cif 2022463.hkl |
| 269359 | 2021-09-29 | cif/ hkl/ Adding structures of 2022463, 2022464, 2022465, 2022466 via cif-deposit CGI script. |
2022463.cif 2022463.hkl |
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Users of the data should acknowledge the original authors of the
structural data.