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（Z）-6-[(5-氯-2-羟基苯胺基)-亚甲基]-4-甲氧基-环己-2,4-二烯酮0.25水合物

(Z)-6-[(5-Chloro-2-hydroxy-anilino)-methyl-ene]-4-methoxy-cyclo-hexa-2,4-dienone 0.25-hydrate.

作者信息

Ozek Arzu, Büyükgüngör Orhan, Albayrak Ciğdem, Odabaşoğlu Mustafa

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Apr 25;65(Pt 5):o1104. doi: 10.1107/S160053680901410X.

DOI:10.1107/S160053680901410X
PMID:21583918
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2977782/
Abstract

The title compound, C(14)H(12)ClNO(3)·0.25H(2)O, exists in the keto-amine form, and the aromatic rings are oriented at a dihedral angle of 7.24 (7)°. Bifurcated intra-molecular N-H⋯(O,O) hydrogen bonds result in the formation of planar six- and five-membered rings. In the crystal structure, inter-molecular O-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into chains. π-π contacts between benzene rings [centroid-centroid distance = 3.5065 (9) Å] may further stabilize the structure. There also exists a weak C-H⋯π inter-action.

摘要

标题化合物C(14)H(12)ClNO(3)·0.25H(2)O以酮胺形式存在，芳环间的二面角为7.24 (7)°。分子内N-H⋯(O,O)分叉氢键导致形成平面六元环和五元环。在晶体结构中，分子间O-H⋯O和C-H⋯O氢键将分子连接成链。苯环之间的π-π接触[质心-质心距离 = 3.5065 (9) Å]可能进一步稳定结构。还存在弱的C-H⋯π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f18b/2977782/d4d380fbb67d/e-65-o1104-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f18b/2977782/9170a55688b0/e-65-o1104-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f18b/2977782/d4d380fbb67d/e-65-o1104-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f18b/2977782/9170a55688b0/e-65-o1104-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f18b/2977782/d4d380fbb67d/e-65-o1104-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 Jul 31;64(Pt 8):o1613-4. doi: 10.1107/S1600536808023416.
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Structure validation in chemical crystallography.化学晶体学中的结构验证
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1,3-Bis[2-(2-hydroxybenzylideneamino)phenoxy]propane.1,3-双[2-(2-羟基亚苄基氨基)苯氧基]丙烷
Acta Crystallogr C. 2004 Nov;60(Pt 11):o803-5. doi: 10.1107/S0108270104022565. Epub 2004 Oct 22.
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