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缬氨酰苄酯氯化物

Valyl benzyl ester chloride.

作者信息

Dutkiewicz Grzegorz, Siddaraju B P, Yathirajan H S, Mayekar A N, Kubicki Maciej

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Jan 9;66(Pt 2):o324. doi: 10.1107/S1600536810000176.

DOI:10.1107/S1600536810000176
PMID:21579754
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2979941/
Abstract

1-benz-yloxy-3-methyl-1-oxobutan-2-aminium chloride), C(12)H(18)NO(2) (+)·Cl(-), the ester group is approximately planar, with a maximum deviation of 0.040 (2) Å from the least-squares plane, and makes a dihedral angle of 28.92 (16)° with the phenyl ring. The crystal structure is organized by N-H⋯Cl hydrogen bonds which join the two components into a chain along the b axis. Pairs of chains arranged anti-parallel are inter-connected by further N-H⋯Cl hydrogen bonds, forming eight-membered rings. Similar packing modes have been observed in a number of amino acid ester halides with a short unit-cell parameter of ca 5.5 Å along the direction in which the chains run.

摘要

1-苄氧基-3-甲基-1-氧代丁烷-2-铵氯化物,C(12)H(18)NO(2)(+)·Cl(-),酯基近似平面状,与最小二乘平面的最大偏差为0.040 (2) Å,与苯环形成的二面角为28.92 (16)°。晶体结构由N-H⋯Cl氢键构成,这些氢键将两个组分沿b轴连接成链。反平行排列的链对通过进一步的N-H⋯Cl氢键相互连接,形成八元环。在许多氨基酸酯卤化物中观察到了类似的堆积模式,沿链的方向晶胞参数短,约为5.5 Å。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1419/2979941/bfee9de6b888/e-66-0o324-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1419/2979941/432a182f1f9f/e-66-0o324-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1419/2979941/bfee9de6b888/e-66-0o324-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1419/2979941/432a182f1f9f/e-66-0o324-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1419/2979941/bfee9de6b888/e-66-0o324-fig2.jpg

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