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环己烷-1,4-二羧酸吡啶-4-醇酯(1/1)

Cyclo-hexane-1,4-dicarb-oxy-lic acid-pyridinium-4-olate (1/1).

作者信息

Cruz-Enríquez Adriana, Peinado-Guevara Hector J, Reyes-Marquez Viviana, Höpfl Herbert, Campos-Gaxiola José J

机构信息

Facultad de Ingenieria Mochis, Universidad Autónoma de Sinaloa, Fuente Poseidón y Prol. A. Flores S/N, CP 81223, C.U. Los Mochis, Sinaloa, México.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 28;69(Pt 4):o591. doi: 10.1107/S160053681300754X. Print 2013 Apr 1.

DOI:10.1107/S160053681300754X
PMID:23634121
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3629634/
Abstract

In the title adduct, C5H5NO·C8H12O4, the heterocycle exists in its zwitterionic form. The cyclo-hexane ring exhibits a chair conformation with the carb-oxy-lic acid groups in equatorial and axial orientations. In the crystal, mol-ecules are linked through charge-assisted O-H⋯O(-), N(+)-H⋯O(-) and N(+)-H⋯O hydrogen bonds, and an additional series of C-H⋯O contacts, giving a pleated two-dimensional hydrogen-bonded network parallel to (-204).

摘要

在标题加合物C5H5NO·C8H12O4中,杂环以两性离子形式存在。环己烷环呈椅式构象,羧酸基团处于平伏键和直立键取向。在晶体中,分子通过电荷辅助的O—H⋯O(-)、N(+)—H⋯O(-)和N(+)—H⋯O氢键以及一系列额外的C—H⋯O接触相连,形成了一个平行于(-204)的褶皱二维氢键网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e16/3629634/5c5097b2d89b/e-69-0o591-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e16/3629634/22dcb6abb26f/e-69-0o591-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e16/3629634/5c5097b2d89b/e-69-0o591-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e16/3629634/22dcb6abb26f/e-69-0o591-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e16/3629634/5c5097b2d89b/e-69-0o591-fig2.jpg

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本文引用的文献

1
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A short history of SHELX.SHELX简史。
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.