Information card for entry 1546554

Structure parameters

• Chemical name: 3-Acetyl-2-methyl-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-one
• Formula: C11 H10 N2 O2
• Calculated formula: C11 H10 N2 O2
• SMILES: O=c1n2c(nc(c1C(=O)C)C)cccc2
• Title of publication: 3-Acetyl-2-methyl-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-one
• Authors of publication: Lahmidi, Sanae; Abad, Nadeem; Boulhaoua, Mohammed; Sebbar, Nada Kheira; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x170991
• a: 3.7716 ± 0.0006 Å
• b: 10.3959 ± 0.0015 Å
• c: 12.328 ± 0.0018 Å
• α: 78.017 ± 0.002°
• β: 83.431 ± 0.002°
• γ: 81.266 ± 0.002°
• Cell volume: 465.63 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes