Information card for entry 2022464

Structure parameters

• Chemical name: 4-Methyl-1-(3-methylphenyl)-6-phenylpyrimidine-2(1<i>H</i>)-selenone
• Formula: C18 H16 N2 Se
• Calculated formula: C18 H16 N2 Se
• SMILES: c1(n(c(cc(n1)C)c1ccccc1)c1cccc(c1)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: 8.477 ± 0.0007 Å
• b: 19.618 ± 0.0015 Å
• c: 9.803 ± 0.0009 Å
• α: 90°
• β: 108.025 ± 0.005°
• γ: 90°
• Cell volume: 1550.2 ± 0.2 ų
• 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: 0.105
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for significantly intense reflections: 10.686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes