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3-[4-(4-硝基苄氧基)苯基]丙酸甲酯

Methyl 3-[4-(4-nitro-benz-yloxy)phen-yl]propano-ate.

作者信息

Servinis Linden, Fox Bronwyn L, Healy Peter C, Henderson Luke C

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o1997-8. doi: 10.1107/S1600536812024701. Epub 2012 Jun 2.

DOI:10.1107/S1600536812024701
PMID:22807828
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3393271/
Abstract

The title compound, C(17)H(17)NO(5), crystallizes with two mol-ecules (A and B) in the asymmetric unit. The conformational structures of the two mol-ecules show small but significant differences in the dihedral angles between the two aryl rings with values of 18.8 (1)° for mol-ecule A and 7.5 (1)° for mol-ecule B. In mol-ecule A, the propano-ate group is twisted out of the plane of the benzene group [C(ar)-C(ar)-C-C torsion angle = -44.9 (2)°], while for mol-ecule B, this group lies closer to the plane [C(ar)-C(ar)-C-C torsion angle = 8.6 (3)°]. C-H⋯O inter-actions characterize the crystal-packing inter-actions in this compound.

摘要

标题化合物C(17)H(17)NO(5)在不对称单元中结晶出两个分子（A和B）。两个分子的构象结构在两个芳环之间的二面角上显示出微小但显著的差异，分子A的值为18.8 (1)°，分子B的值为7.5 (1)°。在分子A中，丙酸酯基团扭转出苯环平面[C(芳基)-C(芳基)-C-C扭转角 = -44.9 (2)°]，而对于分子B，该基团更靠近平面[C(芳基)-C(芳基)-C-C扭转角 = 8.6 (3)°]。C-H⋯O相互作用是该化合物晶体堆积相互作用的特征。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/521d/3393271/c6f051fe803c/e-68-o1997-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/521d/3393271/9ba467d2d328/e-68-o1997-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/521d/3393271/c6f051fe803c/e-68-o1997-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/521d/3393271/9ba467d2d328/e-68-o1997-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/521d/3393271/c6f051fe803c/e-68-o1997-fig2.jpg

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本文引用的文献

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Acta Crystallogr Sect E Struct Rep Online. 2008 Nov 8;64(Pt 12):o2291. doi: 10.1107/S1600536808036015.
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Structure validation in chemical crystallography.化学晶体学中的结构验证
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A short history of SHELX.SHELX简史。
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