Information card for entry 2206151

Structure parameters

• Chemical name: 5-butyl-6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
• Formula: C9 H14 N2 O S
• Calculated formula: C9 H14 N2 O S
• Title of publication: 5-Butyl-6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1<i>H</i>)-one
• Authors of publication: Long, Tao; Zhou, Hong-Bin; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2169 - o2171
• a: 5.2029 ± 0.0014 Å
• b: 7.79 ± 0.002 Å
• c: 13.496 ± 0.004 Å
• α: 99.166 ± 0.004°
• β: 90.369 ± 0.004°
• γ: 106.993 ± 0.004°
• Cell volume: 515.6 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No