Information card for entry 2229251

Structure parameters

• Chemical name: 6-Cyclohexylmethyl-5-ethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidin- 4(3<i>H</i>)-one
• Formula: C21 H26 N2 O2 S
• Calculated formula: C21 H26 N2 O2 S
• SMILES: c1ccccc1C(=O)CSc1[nH]c(=O)c(c(CC2CCCCC2)n1)CC
• Title of publication: 6-Cyclohexylmethyl-5-ethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Yan, Wan-Lu; Guo, Qiong; Li, Cong; Ji, Xiao-Ying; He, Yan-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o534
• a: 7.516 ± 0.005 Å
• b: 10.96 ± 0.005 Å
• c: 12.49 ± 0.005 Å
• α: 84.082 ± 0.005°
• β: 78.925 ± 0.005°
• γ: 80.267 ± 0.005°
• Cell volume: 992.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes