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2-氨基苯甲酸1-金刚烷基甲酯

1-Adamantylmethyl 2-amino-benzoate.

作者信息

Kozubková Zuzana, Rouchal Michal, Nečas Marek, Vícha Robert

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Nov 20;66(Pt 12):o3262. doi: 10.1107/S1600536810047276.

DOI:10.1107/S1600536810047276
PMID:21589546
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3011654/
Abstract

The asymmetric unit of the title compound, C(18)H(23)NO(2), consists of two crystallographically independent mol-ecules bearing an adamantane cage consisting of three fused cyclo-hexane rings in almost ideal chair conformations, with C-C-C angles in the range 108.47 (16)-110.59 (15)°. Both aryl rings are essentially planar, the maximum deviation from the best plane being 0.0125 (19) Å. One conformer forms chains parallel to the b axis via N-H⋯O hydrogen bonds, whereas the second exhibits only an intra-molecular N-H⋯O hydrogen bond. The crystal structure is stabilized by further weak N-H⋯O and N-H⋯N inter-actions.

摘要

标题化合物C(18)H(23)NO(2)的不对称单元由两个晶体学独立的分子组成,每个分子带有一个金刚烷笼,该笼由三个几乎呈理想椅式构象的稠合环己烷环组成,C-C-C键角在108.47 (16)-110.59 (15)°范围内。两个芳环基本呈平面状,与最佳平面的最大偏差为0.0125 (19) Å。一种构象通过N-H⋯O氢键形成平行于b轴的链,而另一种仅表现出分子内N-H⋯O氢键。晶体结构通过进一步的弱N-H⋯O和N-H⋯N相互作用得以稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4901/3011654/e52aec6cfd6c/e-66-o3262-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4901/3011654/a6b32f42542d/e-66-o3262-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4901/3011654/e52aec6cfd6c/e-66-o3262-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4901/3011654/a6b32f42542d/e-66-o3262-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4901/3011654/e52aec6cfd6c/e-66-o3262-fig2.jpg

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本文引用的文献

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A short history of SHELX.SHELX简史。
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