4-(3,5-二甲基-1,7-二苯基-1,7-二氢-二吡唑啉-[3,4-b:4',3'-e]吡啶-4-基)苯酚二甲基亚砜溶剂的晶体结构。

IF 0.6 Q4 CRYSTALLOGRAPHY
N’gandi N’gaza , Erwann Jeanneau , Catherine Marestin , Regis Mercier
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引用次数: 0

摘要

以乙酸(AcOH)为溶剂,醋酸(II)一水合铜[Cu(OAc)2·H2O]为温和氧化剂,采用Hantzsch多组分反应合成了一种新的含双吡唑吡啶(BPP)衍生物4-(3,5-二甲基-1,7-二苯基-1,7-二氢-二吡唑-[3,4-b:4',3'-e]吡啶-4-基)苯酚(1)c27h21n50·2C2H6OS。单晶x射线衍射对化合物的结构进行了全面表征。晶体学研究表明,分子在具有空间群P1的三斜体系中结晶,每个不对称单元有一个分子。而吡啶基团对位上的酚取代基与平面双吡唑吡啶核心高度扭曲[56.19(4)°],氮原子上的两个苯环仅轻微扭曲[11.77(5)和29.17(5)°]。晶体结构由分子间的C-H⋯O氢键和π-π堆叠相互作用巩固。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Crystal structure of 4-(3,5-dimethyl-1,7-diphenyl-1,7-di­hydro­dipyrazolo­[3,4-b:4′,3′-e]pyridin-4-yl)phenol dimethyl sulfoxide disolvate

Crystal structure of 4-(3,5-dimethyl-1,7-diphenyl-1,7-di­hydro­dipyrazolo­[3,4-b:4′,3′-e]pyridin-4-yl)phenol dimethyl sulfoxide disolvate

Crystal structure of 4-(3,5-dimethyl-1,7-diphenyl-1,7-di­hydro­dipyrazolo­[3,4-b:4′,3′-e]pyridin-4-yl)phenol dimethyl sulfoxide disolvate

Crystal structure of 4-(3,5-dimethyl-1,7-diphenyl-1,7-di­hydro­dipyrazolo­[3,4-b:4′,3′-e]pyridin-4-yl)phenol dimethyl sulfoxide disolvate

Crystal structure of 4-(3,5-dimethyl-1,7-diphenyl-1,7-di­hydro­dipyrazolo­[3,4-b:4′,3′-e]pyridin-4-yl)phenol dimethyl sulfoxide disolvate

Crystal structure of 4-(3,5-dimethyl-1,7-diphenyl-1,7-di­hydro­dipyrazolo­[3,4-b:4′,3′-e]pyridin-4-yl)phenol dimethyl sulfoxide disolvate

Crystal structure of 4-(3,5-dimethyl-1,7-diphenyl-1,7-di­hydro­dipyrazolo­[3,4-b:4′,3′-e]pyridin-4-yl)phenol dimethyl sulfoxide disolvate
The mol­ecular and crystal structure of the novel compound 4-(3,5-Dimethyl-1,7-diphenyl-1,7-di­hydro­dipyrazolo­[3,4 − b:4′,3′-e]pyridin-4-yl)phenol are reported.
A new bis­pyrazolyl­pyridine­(BPP)-containing derivative, namely, 4-(3,5-di­meth­yl-1,7-diphenyl-1,7-di­hydro­dipyrazolo­[3,4-b:4′,3′-e]pyridin-4-yl)phenol (1), C27H21N5O·2C2H6OS, has been synthesized by a Hantzsch multicomponent reaction using acetic acid (AcOH) as solvent and copper(II) acetate monohydrate [Cu(OAc)2·H2O] as mild oxidant. The structure of the compound was fully characterized by single-crystal X-ray diffraction. The crystallographic study shows that the mol­ecule crystallizes in the triclinic system with space group P1, with one mol­ecule per asymmetric unit. Whereas the phenolic substituent in the para position of the pyridine group is highly twisted from the planar bis­pyrazolo­pyridine core [56.19 (4)°], the two phenyl rings present on the nitro­gen atoms are only slightly distorted [11.77 (5) and 29.17 (5)°]. The crystal structure is consolidated by inter­molecular C—H⋯O hydrogen bonds and π–π stacking inter­actions.
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来源期刊
CiteScore
1.90
自引率
0.00%
发文量
351
审稿时长
3 weeks
期刊介绍: Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.
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