Information card for entry 2219458

Structure parameters

• Chemical name: 6-Cyclohexylmethyl-2-cyclohexylsulfanyl-5-isopropylpyrimidin-4(3<i>H</i>)-one
• Formula: C20 H32 N2 O S
• Calculated formula: C20 H32 N2 O S
• SMILES: S(c1nc(c(c(=O)[nH]1)C(C)C)CC1CCCCC1)C1CCCCC1
• Title of publication: 6-Cyclohexylmethyl-2-cyclohexylsulfanyl-5-isopropylpyrimidin-4(3<i>H</i>)-one
• Authors of publication: Zhang, Chun-Sheng; Li, Da-Xiong; Zhang, De-Hua; He, Yan-Ping; Li, Cong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1768
• a: 9.9549 ± 0.0016 Å
• b: 10.9542 ± 0.0017 Å
• c: 12.1054 ± 0.0019 Å
• α: 63.25 ± 0.002°
• β: 69.195 ± 0.002°
• γ: 63.033 ± 0.002°
• Cell volume: 1031.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.159
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes