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5-甲基-3-苯基异恶唑-4-羧酸

5-Methyl-3-phenyl-isoxazole-4-carb-oxy-lic acid.

作者信息

Srikantamurthy N, Vishalakshi G J, Jeyaseelan S, Umesha K B, Mahendra M

机构信息

Department of Studies in Physics, Manasagangotri, University of Mysore, Mysore 570 006, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 May 15;69(Pt 6):o897. doi: 10.1107/S1600536813011410. Print 2013 Jun 1.

DOI:10.1107/S1600536813011410
PMID:23795073
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3685054/
Abstract

In the title compound, C11H9NO3, the phenyl and isoxazole rings form a dihedral angle of 56.64 (8)°. The carb-oxy group is almost in the same plane as the isoxazole ring with a C-C-C-O torsion angle of -3.3 (2)°. In the crystal, pairs of O-H⋯O hydrogen bonds link the mol-ecules into head-to-head dimers. C-H⋯N hydrogen bonds and π-π stacking inter-actions between phenyl rings [centroid-centroid distance = 3.9614 (17)Å] link the dimers into a three-dimensional network.

摘要

在标题化合物C₁₁H₉NO₃中,苯环和异恶唑环形成的二面角为56.64 (8)°。羧基与异恶唑环几乎处于同一平面,C-C-C-O扭转角为-3.3 (2)°。在晶体中,O-H⋯O氢键对将分子连接成头对头的二聚体。C-H⋯N氢键以及苯环之间的π-π堆积相互作用[质心-质心距离 = 3.9614 (17)Å]将二聚体连接成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0816/3685054/43393aad9983/e-69-0o897-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0816/3685054/b2022b2d34ef/e-69-0o897-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0816/3685054/74b12f4373f4/e-69-0o897-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0816/3685054/43393aad9983/e-69-0o897-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0816/3685054/b2022b2d34ef/e-69-0o897-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0816/3685054/74b12f4373f4/e-69-0o897-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0816/3685054/43393aad9983/e-69-0o897-fig3.jpg

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