Information card for entry 2231461

Structure parameters

• Chemical name: 2-[(<i>E</i>)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)iminomethyl]pyridinium chloride monohydrate
• Formula: C12 H16 Cl N5 O3
• Calculated formula: C12 H16 Cl N5 O3
• SMILES: O=C1N(C(N)=C(/N=C/c2[nH+]cccc2)C(=O)N1C)C.[Cl-].O
• Title of publication: 2-[(<i>E</i>)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)iminomethyl]pyridinium chloride monohydrate
• Authors of publication: Booysen, Irvin; Ismail, Muhammed; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2436 - o2437
• a: 13.3797 ± 0.0004 Å
• b: 15.7975 ± 0.0005 Å
• c: 12.9998 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2747.71 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes