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3-乙基-4-苯氧基-1-(2,2,2-三氟乙基)-1H-吡唑-5-醇

3-Ethyl-4-phen-oxy-1-(2,2,2-trifluoro-eth-yl)-1H-pyrazol-5-ol.

作者信息

Shahani Tara, Fun Hoong-Kun, Ragavan R Venkat, Vijayakumar V, Sarveswari S

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Jul 7;66(Pt 8):o1937-8. doi: 10.1107/S1600536810025948.

DOI:10.1107/S1600536810025948
PMID:21588264
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3007551/
Abstract

The title compound, C(13)H(13)F(3)N(2)O(2), crystallizes with two independent mol-ecules in the asymmetric unit, with different conformations of their ethyl side chains. The dihedral angles formed between the 1H-pyrazole and benzene rings in the two mol-ecules are 79.44 (6) and 77.81 (6)°. In the crystal, mol-ecules are linked by O⋯H-N hydrogen bonds into chains propagating along [001] and the packing is further stabilized by π-π inter-actions [centroid-centroid separations = 3.5409 (10) and 3.6335 (10) Å].

摘要

标题化合物C₁₃H₁₃F₃N₂O₂在不对称单元中以两个独立分子结晶，其乙基侧链具有不同的构象。两个分子中1H-吡唑环与苯环之间形成的二面角分别为79.44（6）°和77.81（6）°。在晶体中，分子通过O⋯H-N氢键连接成沿[001]方向延伸的链，并且堆积通过π-π相互作用[质心-质心间距 = 3.5409（10）和3.6335（10）Å]进一步稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28cc/3007551/d843368d4eb3/e-66-o1937-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28cc/3007551/ae9ab8812266/e-66-o1937-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28cc/3007551/d843368d4eb3/e-66-o1937-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28cc/3007551/ae9ab8812266/e-66-o1937-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28cc/3007551/d843368d4eb3/e-66-o1937-fig2.jpg

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