Information card for entry 2227777

Structure parameters

• Chemical name: 2-Isopropyl-6-methylpyrimidin-4(3<i>H</i>)-one
• Formula: C8 H12 N2 O
• Calculated formula: C8 H12 N2 O
• SMILES: O=c1[nH]c(nc(c1)C)C(C)C
• Title of publication: 2-Isopropyl-6-methylpyrimidin-4(3<i>H</i>)-one
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2459
• a: 4.8627 ± 0.0002 Å
• b: 22.632 ± 0.0008 Å
• c: 7.4228 ± 0.0003 Å
• α: 90°
• β: 96.495 ± 0.002°
• γ: 90°
• Cell volume: 811.66 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes