Suppr超能文献

3-(2-氯乙基)-2-甲基-4-氧代-4H-吡啶并[1,2-a]嘧啶鎓 2,4,6-三硝基苯酚盐

3-(2-Chloro-ethyl)-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidinium 2,4,6-trinitro-phenolate.

作者信息

Jasinski Jerry P, Butcher Ray J, Hakim Al-Arique Q N M, Yathirajan H S, Narayana B

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Aug 22;65(Pt 9):o2201-2. doi: 10.1107/S1600536809032693.

Abstract

In the cation of the title salt, C(11)H(12)ClN(2)O(+)·C(6)H(2)N(3)O(7) (-), the chloro-ethyl side chain is in a syn conformation, nearly orthogonal to the pyrimidine ring, with a dihedral angle of 78.9 (6)° between the plane of the chloro-ethyl chain and the pyrimidine ring. The dihedral angle between the fused rings is 4.3 (3)°. In the picrate anion, the benzene mean plane makes dihedral angles of 26.7 (1), 33.6 (2) and 5.3 (6)° with the two o-NO(2) groups and the p-NO(2) group, respectively. Extensive hydrogen-bond inter-actions occur between the cation-anion pair which help to establish the crystal packing. A three-center O⋯(H,H)-(N,C) acceptor hydrogen bond is observed between the phenolate O atom of the picrate anion and the amine and methyl groups of the cation. An N-H⋯(O,O) bifurcated hydrogen bond is observed between the amine group and two O atoms from the phenolate and o-NO(2) groups.

摘要

在标题盐C(11)H(12)ClN(2)O(+)·C(6)H(2)N(3)O(7) (-)的阳离子中,氯乙基侧链呈顺式构象,与嘧啶环近乎正交,氯乙基链平面与嘧啶环之间的二面角为78.9 (6)°。稠合环之间的二面角为4.3 (3)°。在苦味酸盐阴离子中,苯平均平面与两个邻硝基基团和对硝基基团的二面角分别为26.7 (1)°、33.6 (2)°和5.3 (6)°。阳离子 - 阴离子对之间存在广泛的氢键相互作用,这有助于建立晶体堆积。在苦味酸盐阴离子的酚盐O原子与阳离子的胺基和甲基之间观察到一个三中心O⋯(H,H)-(N,C)受体氢键。在胺基与来自酚盐和邻硝基基团的两个O原子之间观察到一个N - H⋯(O,O)分叉氢键。

文献检索

告别复杂PubMed语法,用中文像聊天一样搜索,搜遍4000万医学文献。AI智能推荐,让科研检索更轻松。

立即免费搜索

文件翻译

保留排版,准确专业,支持PDF/Word/PPT等文件格式,支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述,25分钟生成高质量综述,智能提取关键信息,辅助科研写作。

立即免费体验