Information card for entry 2209448

Structure parameters

• Chemical name: 3-(3-Fluorobenzyl)-2-thioxo-2,3,5,6-tetrahydropyrimidin-4(1H)-one
• Formula: C11 H11 F N2 O S
• Calculated formula: C11 H11 F N2 O S
• SMILES: Fc1cccc(c1)CN1C(=O)CCNC1=S
• Title of publication: 3-(3-Fluorobenzyl)-2-thioxo-2,3,5,6-tetrahydropyrimidin-4(1<i>H</i>)-one
• Authors of publication: Chen-Xia Yu; Chang-Sheng Yao; Shu-Jiang Tu; Xiang-Shan Wang; Hong Jiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2981 - o2982
• a: 9.4664 ± 0.0018 Å
• b: 9.5316 ± 0.0017 Å
• c: 23.823 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2149.5 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes