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双(丙-2-基)[(1S)-1-(4-氟苯基)-1-羟基-2-硝基乙基]膦酸酯

Bis(propan-2-yl) [(1S)-1-(4-fluoro-phen-yl)-1-hydr-oxy-2-nitro-ethyl]phospho-nate.

作者信息

Mandal Tanmay, Samanta Sampak, Broker Grant A, Zhao Cong-Gui, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Dec 12;66(Pt 1):o99. doi: 10.1107/S160053680905260X.

DOI:10.1107/S160053680905260X
PMID:21580194
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2980027/
Abstract

In the title compound, C(14)H(21)FNO(6)P, a staggered conformation about the central P-C bond occurs, with the oxo and hydroxyl groups occupying diagonally opposite positions. The crystal structure features supra-molecular chains mediated by O-H⋯O hydrogen bonds, which propagate in the a-axis direction. A C-H⋯O inter-action consolidates the chains. Disorder was resolved for one of the isopropyl groups with a 0.60 (2):0.40 (2) occupancy ratio for the two components.

摘要

在标题化合物C₁₄H₂₁FNO₆P中,围绕中心P-C键存在交错构象,其中羰基和羟基占据对角相对的位置。晶体结构具有由O-H⋯O氢键介导的超分子链,这些链沿a轴方向延伸。C-H⋯O相互作用巩固了这些链。对于其中一个异丙基的无序问题,两种组分的占有率为0.60 (2):0.40 (2),已得到解决。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/adbd/2980027/7fc257966ef5/e-66-00o99-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/adbd/2980027/7d143dfed73a/e-66-00o99-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/adbd/2980027/7fc257966ef5/e-66-00o99-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/adbd/2980027/7d143dfed73a/e-66-00o99-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/adbd/2980027/7fc257966ef5/e-66-00o99-fig2.jpg

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本文引用的文献

1
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.
2
Organocatalytic highly enantioselective nitroaldol reaction of alpha-ketophosphonates and nitromethane.α-酮膦酸酯与硝基甲烷的有机催化高对映选择性硝基羟醛反应
Org Lett. 2007 Mar 1;9(5):943-5. doi: 10.1021/ol070209i. Epub 2007 Feb 7.