Open Access
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том 65
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издание 8
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страницы o1987-o1988
3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
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Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USA
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Тип публикации: Journal Article
Дата публикации: 2009-07-25
SJR: —
CiteScore: —
Impact factor: —
ISSN: 16005368
PubMed ID:
21583662
General Chemistry
Condensed Matter Physics
General Materials Science
Краткое описание
In the title molecule, C11H11ClN2O, 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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Russian Journal of Organic Chemistry
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Acta Crystallographica Section E Structure Reports Online
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Pleiades Publishing
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International Union of Crystallography (IUCr)
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Jasinski J. P. et al. 3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one // Acta Crystallographica Section E Structure Reports Online. 2009. Vol. 65. No. 8. p. o1987-o1988.
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Jasinski J. P., Butcher R. J., Hakim Al-Arique Q. N. M., Yathirajan H. S., Narayana B. 3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one // Acta Crystallographica Section E Structure Reports Online. 2009. Vol. 65. No. 8. p. o1987-o1988.
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TY - JOUR
DO - 10.1107/s1600536809027548
UR - https://doi.org/10.1107/s1600536809027548
TI - 3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
T2 - Acta Crystallographica Section E Structure Reports Online
AU - Jasinski, Jerry P.
AU - Butcher, Ray J.
AU - Hakim Al-Arique, Q. N. M.
AU - Yathirajan, Hemmige S.
AU - Narayana, B.
PY - 2009
DA - 2009/07/25
PB - International Union of Crystallography (IUCr)
SP - o1987-o1988
IS - 8
VL - 65
PMID - 21583662
SN - 1600-5368
ER -
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@article{2009_Jasinski,
author = {Jerry P. Jasinski and Ray J. Butcher and Q. N. M. Hakim Al-Arique and Hemmige S. Yathirajan and B. Narayana},
title = {3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one},
journal = {Acta Crystallographica Section E Structure Reports Online},
year = {2009},
volume = {65},
publisher = {International Union of Crystallography (IUCr)},
month = {jul},
url = {https://doi.org/10.1107/s1600536809027548},
number = {8},
pages = {o1987--o1988},
doi = {10.1107/s1600536809027548}
}
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MLA
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Jasinski, Jerry P., et al. “3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one.” Acta Crystallographica Section E Structure Reports Online, vol. 65, no. 8, Jul. 2009, pp. o1987-o1988. https://doi.org/10.1107/s1600536809027548.
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