𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Structural studies of 2-methyl-7-substituted pyrazolo[1,5-a]pyrimidines

✍ Scribed by Clarissa P. Frizzo; Marcos A.P. Martins; Mara R. B. Marzari; Patrick T. Campos; Rosa M. Claramunt; M. Ángeles García; Dionisia Sanz; Ibon Alkorta; José Elguero

Book ID
102892151
Publisher
Journal of Heterocyclic Chemistry
Year
2010
Tongue
English
Weight
513 KB
Volume
47
Category
Article
ISSN
0022-152X

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

magnified image Six pyrazolo[1,5‐a]pyrimidines bearing a 7‐trifluoromethyl (three compounds), a 7‐trichloromethyl (two compounds), and a 7‐ethoxycarbonyl (one compound) have been structurally characterized. The new X‐ray structures of 2‐methyl‐5‐(p‐bromophenyl)‐7‐trifluoromethylpyrazolo[1,5‐a]pyrimidine (3) and 2‐methyl‐7‐trichloromethylpyrazolo[1,5‐a]pyrimidine (4) are reported. The combined use of GIAO/B3LYP/6‐311++G(d,p) calculations with NMR spectroscopy in solution and in the solid state allows to establish some general rules that can be useful for characterizing related compounds. Compounds 3 and 4 present in the solid‐state interesting intra‐ and intermolecular halogen bonds. J. Heterocyclic Chem., (2010).

📜 SIMILAR VOLUMES

7-(4-Methyl­phenyl)­pyrazolo­[1,5-a]­pyr
7-(4-Methyl­phenyl)­pyrazolo­[1,5-a]­pyrimidine-3-carbo­nitrile
✍ Wen, Li-Rong ;Wang, Shu-Wen ;Xu, Hai-Zhen ;Zhang, Xiu-Li ;Li, Ming ;Liu, Jin-Hon 📂 Article 📅 2004 🏛 International Union of Crystallography 🌐 English ⚖ 144 KB

Single-crystal X-ray study T = 293 K Mean '(C±C) = 0.003 A Ê R factor = 0.036 wR factor = 0.087 Data-to-parameter ratio = 8.3 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.