Information card for entry 2205472

Structure parameters

• Chemical name: 1-(4,6-Dimethylpyrimidin-2-ylsulfanyl)-3,3-dimethylbutan-2-one
• Formula: C12 H18 N2 O S
• Calculated formula: C12 H18 N2 O S
• Title of publication: 1-(4,6-Dimethylpyrimidin-2-ylsulfanyl)-3,3-dimethylbutan-2-one
• Authors of publication: Liang-Zhong Xu; Xi-Liu Ma; Hai-Bin Song; Qi Zhu; Ya-Xun Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1180 - o1181
• a: 8.8654 ± 0.0015 Å
• b: 21.938 ± 0.004 Å
• c: 6.7526 ± 0.0012 Å
• α: 90°
• β: 94.967 ± 0.002°
• γ: 90°
• Cell volume: 1308.4 ± 0.4 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: 0.0762
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No