Information card for entry 2022466

Structure parameters

• Common name: Compound X
• Chemical name: 1-(4-Chlorophenyl)-4-methyl-6-phenylpyrimidine-2(1<i>H</i>)-selenone
• Formula: C17 H13 Cl N2 Se
• Calculated formula: C17 H13 Cl N2 Se
• SMILES: n1c(cc(n(c1=[Se])c1ccc(cc1)Cl)c1ccccc1)C
• 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: 13.778 ± 0.0002 Å
• b: 11.405 ± 0.0002 Å
• c: 10.402 ± 0.0003 Å
• α: 90°
• β: 105.828 ± 0.001°
• γ: 90°
• Cell volume: 1572.58 ± 0.06 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: 0.0271
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes