Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1406506 | Journal of Molecular Structure | 2009 | 6 Pages |
Abstract
The structure of 7-trichloromethyl-2-methylpyrazolo[1,5-a]pyrimidine (1) and 3-bromo-2-methyl-7-(thien-2-yl)pyrazolo[1,5-a]pyrimidine (2) was determined by X-ray diffractometry. The crystal packing for compounds 1 and 2 was discussed in terms of inter- and intramolecular interactions. Compound 1 showed the intramolecular interaction of pyrazole nitrogen and trichloromethyl chlorine (Nâ¯Cl), the intermolecular interactions of pyrimidine nitrogen and chlorine (Nâ¯Cl) and Ï-Ï interaction between pyrazole ring-centroid. Compound 2 showed the intramolecular interaction of nitrogen of pyrazole and thienyl sulfur (Nâ¯S), the intermolecular interactions of nitrogen of pyrimidine and thienyl sulfur (Nâ¯S) and Ï-Ï interaction between pyrimidine and pyrazole ring-centroid. Selected crystallographic data are compared with corresponding semi-empirical AM1 data.
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Authors
Clarissa P. Frizzo, Elisandra Scapin, Patrick T. Campos, Dayse N. Moreira, Marcos A.P. Martins,