Information card for entry 2022000

Structure parameters

• Chemical name: 4-Methyl-1-(4-methoxyphenyl)-6-phenylpyrimidine-2(1<i>H</i>)-selenone
• Formula: C18 H16 N2 O Se
• Calculated formula: C18 H16 N2 O Se
• SMILES: n1(c(nc(cc1c1ccccc1)C)=[Se])c1ccc(cc1)OC
• Title of publication: Effect of the position of a methoxy substituent on the antimicrobial activity and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1<i>H</i>)-selenone derivatives
• Authors of publication: Żesławska, Ewa; Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 359 - 366
• a: 12.733 ± 0.0003 Å
• b: 8.95 ± 0.0002 Å
• c: 14.1399 ± 0.0005 Å
• α: 90°
• β: 101.862 ± 0.002°
• γ: 90°
• Cell volume: 1576.98 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for significantly intense reflections: 12.971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No