Information card for entry 2214454

Structure parameters

• Chemical name: 4-Benzyl-5-ethyl-2-(2-furylcarbonylmethylsulfanyl)pyrimidin-6(1H)-one
• Formula: C19 H18 N2 O3 S
• Calculated formula: C19 H18 N2 O3 S
• SMILES: S(CC(=O)c1occc1)c1nc(c(c(=O)[nH]1)CC)Cc1ccccc1
• Title of publication: 4-Benzyl-5-ethyl-2-(2-furylcarbonylmethylsulfanyl)pyrimidin-6(1<i>H</i>)-one
• Authors of publication: Zhang, Sui-Shuan; He, Yan-Ping; Zheng, Yong-Tang; Rao, Zhi-Kun; Li, Cong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3172 - o3172
• a: 12.062 ± 0.002 Å
• b: 9.3943 ± 0.0016 Å
• c: 15.988 ± 0.003 Å
• α: 90°
• β: 105.065 ± 0.002°
• γ: 90°
• Cell volume: 1749.4 ± 0.5 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: 0.125
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes