Information card for entry 2204388

Structure parameters

• Chemical name: 3-(4-Fluorobenzyl)-2-thioxo-3,4,5,6-tetrahydropyrimidin-4(1H)-one
• Formula: C11 H11 F N2 O S
• Calculated formula: C11 H11 F N2 O S
• SMILES: S=C1NCCC(=O)N1Cc1ccc(F)cc1
• Title of publication: 3-(4-Fluorobenzyl)-2-thioxo-3,4,5,6-tetrahydropyrimidin-4(1<i>H</i>)-one
• Authors of publication: Chang-Sheng Yao; Hai-Bin Song; You-Quan Zhu; Ying Gao; Fang-Zhong Hu; Xiao-Mao Zou; Hua-Zheng Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1909 - o1910
• a: 6.392 ± 0.003 Å
• b: 9.081 ± 0.004 Å
• c: 11.099 ± 0.005 Å
• α: 113.793 ± 0.006°
• β: 95.328 ± 0.007°
• γ: 99.931 ± 0.006°
• Cell volume: 571.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes