Information card for entry 2205061

Structure parameters

• Chemical name: 5-acetyl-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one
• Formula: C8 H12 N2 O2
• Calculated formula: C8 H12 N2 O2
• SMILES: O=C1NC(=C(C(N1)C)C(=O)C)C
• Title of publication: 5-Acetyl-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one
• Authors of publication: Zavodnik, Valery E.; Shutalev, Anatoly D.; Gurskaya, Galina V.; Stash, Adam I.; Tsirelson, Vladimir G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o365 - o367
• a: 14.473 ± 0.003 Å
• b: 6.994 ± 0.001 Å
• c: 17.2 ± 0.003 Å
• α: 90°
• β: 103.37 ± 0.03°
• γ: 90°
• Cell volume: 1693.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes