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(2E)-3-(4-乙氧基苯基)-1-(2-甲基-4-苯基喹啉-3-基)丙-2-烯-1-酮一水合物

(2E)-3-(4-Eth-oxy-phen-yl)-1-(2-methyl-4-phenyl-quinolin-3-yl)prop-2-en-1-one monohydrate.

作者信息

Sarveswari S, Vijayakumar V, Prasath R, Narasimhamurthy T, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Nov 24;66(Pt 12):o3284. doi: 10.1107/S1600536810048026.

DOI:10.1107/S1600536810048026
PMID:21589564
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3011764/
Abstract

The title hydrate, C(27)H(23)NO(2)·H(2)O, features an almost planar quinoline residue (r.m.s. deviation = 0.015 Å) with the benzene [dihedral angle = 63.80 (7) °] and chalcone [C-C-C-O torsion angle = -103.38 (18)°] substituents twisted significantly out of its plane. The configuration about the C=C bond [1.340 (2) Å] is E. In the crystal, mol-ecules related by the 2(1) symmetry operation are linked along the b axis via water mol-ecules that form O-H⋯O(c) and O-H⋯N(q) hydrogen bonds (c = carbonyl and q = quinoline). A C-H⋯O inter-action also occurs.

摘要

标题水合物C(27)H(23)NO(2)·H(2)O的特征是具有一个近乎平面的喹啉残基(均方根偏差 = 0.015 Å),苯环[二面角 = 63.80 (7)°]和查耳酮[C-C-C-O扭转角 = -103.38 (18)°]取代基显著扭曲于其平面之外。C=C键[1.340 (2) Å]的构型为E型。在晶体中,通过2(1)对称操作相关的分子沿b轴通过水分子相连,这些水分子形成O-H⋯O(c)和O-H⋯N(q)氢键(c = 羰基,q = 喹啉)。还存在C-H⋯O相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82e7/3011764/531e9b48a82f/e-66-o3284-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82e7/3011764/893f3c4bcc26/e-66-o3284-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82e7/3011764/531e9b48a82f/e-66-o3284-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82e7/3011764/893f3c4bcc26/e-66-o3284-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82e7/3011764/531e9b48a82f/e-66-o3284-fig2.jpg

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本文引用的文献

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Stilbene and chalcone synthases: related enzymes with key functions in plant-specific pathways.芪合酶和查尔酮合酶:植物特定途径中具有关键功能的相关酶。
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