Jasinski, Jerry P. and Butcher, Ray J. and Al-Arique, Hakim Q. N. M. and Yathirajan, H. S. and Narayana, B. (2009) 3-(2-Chloroethyl)-2-methyl-4H-pyrido1,2-a]pyrimidin-4-one. ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 65 (8). O1987-U4096. ISSN 1600-5368

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Official URL: http://doi.org/10.1107/S1600536809027548


In the title molecule, C11H11ClN2O, the pyrido1,2-a]pyrimidine ring system is planar (maximum deviation = 0.0148 angstrom) 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)degrees. Weak intermolecular C-H center dot center dot center dot N and C-H center dot center dot center dot Cl hydrogen bonds along with pi-pi interactions between the pyrimidine and pyridine rings centroid-centroid distance is 3.538 (2) angstrom] 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.

Item Type: Article
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: Users 19 not found.
Date Deposited: 20 Aug 2019 05:51
Last Modified: 20 Aug 2019 05:51
URI: http://eprints.uni-mysore.ac.in/id/eprint/6793

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