Information card for entry 2021999

Structure parameters

• Chemical name: 4-Methyl-1-(3-methoxyphenyl)-6-phenylpyrimidine-2(1<i>H</i>)-selenone
• Formula: C18 H16 N2 O Se
• Calculated formula: C18 H16 N2 O Se
• SMILES: c1(nc(cc(n1c1cc(ccc1)OC)c1ccccc1)C)=[Se]
• 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: 9.467 ± 0.0006 Å
• b: 10.307 ± 0.0007 Å
• c: 16.615 ± 0.0009 Å
• α: 90°
• β: 106.887 ± 0.004°
• γ: 90°
• Cell volume: 1551.32 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for significantly intense reflections: 15.23
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes