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Information card for entry 2022465
Preview
Coordinates | 2022465.cif |
---|---|
Structure factors | 2022465.hkl |
Original IUCr paper | HTML |
Chemical name | 4-Methyl-1-(4-methylphenyl)-6-phenylpyrimidine-2(1<i>H</i>)-selenone |
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Formula | C18 H16 N2 Se |
Calculated formula | C18 H16 N2 Se |
SMILES | c1(nc(cc(n1c1ccc(cc1)C)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 | 12.252 ± 0.0003 Å |
b | 12.293 ± 0.0003 Å |
c | 10.405 ± 0.0003 Å |
α | 90° |
β | 92.516 ± 0.002° |
γ | 90° |
Cell volume | 1565.63 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0354 |
Residual factor for significantly intense reflections | 0.0273 |
Weighted residual factors for significantly intense reflections | 0.0663 |
Weighted residual factors for all reflections included in the refinement | 0.07 |
Goodness-of-fit parameter for significantly intense reflections | 23.303 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2022465.html
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Users of the data should acknowledge the original authors of the
structural data.