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3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
In the title molecule, C(11)H(11)ClN(2)O, the pyrido[1,2-a]pyrimidine ring system is planar (maximum deviation = 0.0148 Å) and the methyl C and carbonyl O atoms are nearly coplanar to it. The chloroethyl side chain is in a synclinal conformation, nearly orthogonal to the pyrimidine ring, with a di...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2009
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2977208/ https://www.ncbi.nlm.nih.gov/pubmed/21583662 http://dx.doi.org/10.1107/S1600536809027548 |
Sumario: | In the title molecule, C(11)H(11)ClN(2)O, the pyrido[1,2-a]pyrimidine ring system is planar (maximum deviation = 0.0148 Å) and the methyl C and carbonyl O atoms are nearly coplanar to it. The chloroethyl side chain is in a synclinal conformation, nearly orthogonal to the pyrimidine ring, with a dihedral angle between the chloroethyl side chain and the pyrimidine ring of 88.5 (1)°. Weak intermolecular C—H⋯N and C—H⋯Cl hydrogen bonds along with π–π interactions between the pyrimidine and pyridine rings [centroid–centroid distance is 3.538 (2) Å] form a three-dimensional network. The crystal is a racemic twin with a 0.68 (12):0.32 (12) domain ratio. MOPAC AM1 and density functional theory (DFT) theoretical calculations at the B3-LYP/6–311+G(d,p) level support these observations. |
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