Information card for entry 2204042

Structure parameters

• Chemical name: 3-Phenethyl-2-thioxo-2,3,5,6-tetrahydropyrimidin-4(1H)-one
• Formula: C12 H14 N2 O S
• Calculated formula: C12 H14 N2 O S
• SMILES: S=C1N(C(=O)CCN1)CCc1ccccc1
• Title of publication: 3-Phenethyl-2-thioxo-2,3,5,6-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: 8
• Pages of publication: o1411 - o1413
• a: 7.574 ± 0.003 Å
• b: 11.104 ± 0.004 Å
• c: 14.122 ± 0.005 Å
• α: 90°
• β: 91.719 ± 0.008°
• γ: 90°
• Cell volume: 1187.1 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes