Rajamani Kulandaiya, Kalaivani Doraisamyraja
PG and Research Department of Chemistry, Seethalakshmi Ramaswami College, Tiruchirappalli 620 002, Tamil Nadu, India.
Acta Crystallogr Sect E Struct Rep Online. 2012 Aug 1;68(Pt 8):o2395. doi: 10.1107/S1600536812030450. Epub 2012 Jul 10.
In the title mol-ecular salt [systematic name: triethyl-ammonium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitro-phen-yl)-1,2,3,6-tetra-hydro-pyrimidin-4-olate], C(6)H(16)N(+)·C(12)H(8)N(5)O(9) (-), the dihedral angle between the aromatic rings in the anion is 46.88 (8)°. The nitro group para to the ring junction is almost coplanar with its attached ring [dihedral angle = 0.76 (3)°], but the two ortho-nitro groups are substanti-ally twisted from the ring plane, by 47.91 (2) and 42.90 (1)°. In the crystal, the cation and anion are linked by an N-H⋯O=C hydrogen bond; these dimeric associations are further connected by weak C-H⋯O bonds to form linear supra-molecular chains extending in the [001] direction.
在标题分子盐[系统名称:三乙铵 1,3 - 二甲基 - 2,6 - 二氧代 - 5 - (2,4,6 - 三硝基苯基) - 1,2,3,6 - 四氢嘧啶 - 4 - 醇盐],C₆H₁₆N⁺·C₁₂H₈N₅O₉⁻中,阴离子中芳环之间的二面角为46.88 (8)°。与环连接点对位的硝基与其相连的环几乎共面[二面角 = 0.76 (3)°],但两个邻位硝基与环平面有较大扭曲,分别为47.91 (2)°和42.90 (1)°。在晶体中,阳离子和阴离子通过N - H⋯O = C氢键相连;这些二聚体缔合通过弱C - H⋯O键进一步连接,形成沿[001]方向延伸的线性超分子链。