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3,5-双（乙氧基羰基）-2,6-二甲基-1,4-二氢吡啶-4-羧酸

3,5-Bis(ethoxy-carbon-yl)-2,6-dimethyl-1,4-dihydro-pyridine-4-carboxylic acid.

作者信息

Wu De-Hong, Hu Ling

机构信息

Ordered Matter Science Research Center, College of Chemistry and Chemical Engineering, School of Materials Science and Engineering, Southeast University, Nanjing 210096, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 4;65(Pt 8):o1748. doi: 10.1107/S1600536809024945.

DOI:10.1107/S1600536809024945
PMID:21583459
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2977273/
Abstract

The title mol-ecule, C(14)H(19)NO(6), was synthesized by the reaction of glyoxylic acid, ethyl acetoacetate and NH(4)HCO(3). In the crystal structure, the dihydro-pyridine ring adopts an asymmetric boat-type conformation with the C atom bearing the carboxyl group showing a signficantly larger deviation [0.325 (2) Å] from the base plane then the N atom [0.137 (2) Å]. One of the ethyl groups is disordered over two positions with occupancies of 0.741 (10) and 0.259 (10). The crystal is stabilized by strong inter-molecular hydrogen bonds. N-H⋯O inter-actions form infinite chains in the a direction. O-H⋯O hydrogen bonds form typical carboxylic acid dimers, which link the N-H⋯O chains into a ladder-type double chain.

摘要

标题分子C(14)H(19)NO(6)是通过乙醛酸、乙酰乙酸乙酯和NH(4)HCO(3)反应合成的。在晶体结构中，二氢吡啶环呈不对称船型构象，带有羧基的C原子与基面的偏差[0.325 (2) Å]比N原子[0.137 (2) Å]大得多。其中一个乙基在两个位置上无序分布，占有率分别为0.741 (10)和0.259 (10)。晶体通过强分子间氢键得以稳定。N-H⋯O相互作用在a方向形成无限链。O-H⋯O氢键形成典型的羧酸二聚体，将N-H⋯O链连接成梯型双链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcf3/2977273/9b7f76963012/e-65-o1748-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcf3/2977273/eb976d26091b/e-65-o1748-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcf3/2977273/9b7f76963012/e-65-o1748-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcf3/2977273/eb976d26091b/e-65-o1748-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcf3/2977273/9b7f76963012/e-65-o1748-fig2.jpg

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