Information card for entry 1544817

Structure parameters

• Chemical name: 2-Methyl-3-(3-methylisoxazol-5-yl)-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-1-ium chloride
• Formula: C13 H12 Cl N3 O2
• Calculated formula: C13 H12 Cl N3 O2
• SMILES: [Cl-].O=C1[n+]2ccccc2NC(=C1c1cc(no1)C)C
• Title of publication: 2-Methyl-3-(3-methylisoxazol-5-yl)-4-oxo-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-1-ium chloride
• Authors of publication: Lahmidi, Sanae; El Ouasif, Latifa; Jilalat, Alae Eddine; Al-Garadi, Wedad; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161978
• a: 6.2796 ± 0.0012 Å
• b: 9.6912 ± 0.0018 Å
• c: 21.152 ± 0.004 Å
• α: 90°
• β: 95.294 ± 0.003°
• γ: 90°
• Cell volume: 1281.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0911
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes