Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-di­nitro­phen­yl)hydrazinyl­idene]-5-phenyl­furan-2(3H)-one

K#246; ysal Y.; B#252; lb#252; l H.; #304; lhan #304; . #214; .; Ak#305; n N.; Dege N.

首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one

【24h】

Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one

机译：（3Z）-4-苯甲酰基-3-[（2,4-二硝基苯基）苯二亚甲基] -5-苯基呋喃-2（3H）-的晶体结构和计算研究

获取原文

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

In the molecular structure of the title compound, C23H14N4O7, the furan, dinitrophenyl and phenyl rings are almost in the same plane (r.m.s. deviation = 0.127 Å), with the benzoyl ring inclined by a dihedral angle of 56.4 (1)° to the three-ring system. A bifurcated intramolecular N—H⋯(O,O) hydrogen bond is present. In the crystal, adjacent molecules are linked by C—H⋯O hydrogen bonds into chains parallel to [001]. A π–π stacking interaction between the benzoyl and dinitrophenyl moieties contributes to the crystal packing. Theoretical calculations using DFT(B3YLP) methods were used to confirm the molecular structure.

机译：在标题化合物C23H14N4O7的分子结构中，呋喃，二硝基苯基和苯环几乎在同一平面上（均方根偏差= 0.127Å），且苯甲酰基环与这三个分子的二面角为56.4°（1）°。环系统。存在分叉的分子内NH-（O，O）氢键。在晶体中，相邻的分子通过CHHO氢键连接成平行于[001]的链。苯甲酰基和二硝基苯基部分之间的π-π堆积相互作用有助于晶体堆积。使用DFT（B3YLP）方法进行的理论计算用于确认分子结构。

著录项

来源
《Acta Crystallographica Section E: Crystallographic Communications》 |2016年第12期|共4页
作者
K#246; ysal Y.; B#252; lb#252; l H.; #304; lhan #304; . #214; .; Ak#305; n N.; Dege N.;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种
中图分类晶体学;
关键词

相似文献

外文文献
中文文献
专利

1. Crystal structure of (E)-4-{[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl}-3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole [J] . Akkurt M., Albayati M.R., El-Kashef H.M.S., Acta Crystallographica Section E: Crystallographic Communications . 2014,第12期

机译：（E）-4-{[2-（2,4-二硝基苯基）肼-1-亚甲基]甲基} -3-甲基-1-苯基-5-（1H-吡咯-1-基）-1H的晶体结构-吡唑
2. Crystal structure of (E)-1-(2,4-dinitrophenyl)-2-[(E)-5-phenyl-1-(p-tolyl)pent-2-en-4-yn-1-ylidene]hydrazine [J] . Golovanov A.A., Vologzhanina A.V., Voronova E.D., Acta Crystallographica Section E: Crystallographic Communications . 2015,第11期

机译：（E）-1-（2,4-二硝基苯基）-2-[[（E）-5-苯基-1-（对甲苯基）戊-2-烯-4-炔-1-基]肼]的晶体结构
3. Crystal structure of (E)-1-(2,4-dinitrophenyl)-2-[(E)-5-phenyl-1-(p-tolyl)pent-2-en-4-yn-1-ylidene]hydrazine [J] . Golovanov A.A., Vologzhanina A.V., Voronova E.D., Acta Crystallographica Section E: Crystallographic Communications . 2015,第11期

机译：（E）-1-（2,4-二硝基苯基）-2-[[（E）-5-苯基-1-（对甲苯基）戊-2-烯-4-炔-1-基]肼]的晶体结构
4. Synthesis and crystal structure of 1-(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyI)tetrariyclrofuran-2-yl)-5-iodopyrimidine-2,4(1H,3H)-dione [C] . Wei Li, Qiang Xiao, Ruchun Yang International Conference on Chemical Engineering, Metallurgical Engineering and Metallic Materials . 2014

机译：合成和晶体结构1-（2R，3S，4R，5R）-3-氟-4-羟基-5-（羟甲乙基）四-5-碘嘧啶-2-基-2,4（1H，3H） - 迪奥牛
5. The Structure-Property Relation in Nanocrystalline Materials: A Computational Study on Nanocrystalline Copper by Monte Carlo and Molecular Dynamics Simulations. [D] . Xu, Tao. 2009

机译：纳米晶体材料的结构-性能关系：纳米晶体铜的蒙特卡罗和分子动力学模拟计算研究。
6. Crystal structure and computational studies of (3Z)-4-benzoyl-3-(24-dinitrophenyl)hydrazinylidene-5-phenylfuran-2(3H)-one [O] . Yavuz Köysal, Hakan Bülbül, İlhan Özer İlhan, 2016

机译：（3Z）-4-苯甲酰基-3-（24-二硝基硝基苯甲酰基）肼基甲叉基 -5-苯基呋喃-2（3H）-的晶体结构和计算研究
7. Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one [O] . Yavuz Köysal, Hakan Bülbül, İlhan Özer İlhan, 2016

机译：（3Z）-4-苯甲酰基-3 - [（2,4-二硝基苯基）亚肼基] -5-苯基呋喃-2（3H） - 酮的晶体结构和计算研究

Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-di­nitro­phen­yl)hydrazinyl­idene]-5-phenyl­furan-2(3H)-one

摘要

著录项

相似文献

相关主题

期刊订阅

Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one