Information card for entry 2022463

Structure parameters

• 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 ų
• 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