...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >2-({[(Pyridin-1-ium-2-ylmeth-yl)carbamo-yl]form-amido}-meth-yl)pyridin-1-ium bis-(3,5-di-carb-oxy-benzoate): crystal structure and Hirshfeld surface analysis
【24h】

2-({[(Pyridin-1-ium-2-ylmeth-yl)carbamo-yl]form-amido}-meth-yl)pyridin-1-ium bis-(3,5-di-carb-oxy-benzoate): crystal structure and Hirshfeld surface analysis

机译：2-（{[（（吡啶-1-鎓-2-基甲基-氨基）氨基甲酰基）]-酰氨基}-甲基）吡啶-1-鎓双-（3,5-二-碳-氧-苯甲酸酯）：晶体结构和Hirshfeld表面分析

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The asymmetric unit of the title salt, C14H16N4O22+·2C9H5O6?, comprises half a dication, being located about a centre of inversion, and one anion, in a general position. The central C4N2O2 group of atoms in the dication are almost planar (r.m.s. deviation = 0.009??), and the carbonyl groups lie in an anti disposition to enable the formation of intra-molecular amide-N—H?O(carbon-yl) hydrogen bonds. To a first approximation, the pyridinium and amide N atoms lie to the same side of the mol-ecule [Npy—C—C—Namide torsion angle = 34.8?(2)°], and the anti pyridinium rings are approximately perpendicular to the central part of the mol-ecule [dihedral angle = 68.21?(8)°]. In the anion, one carboxyl-ate group is almost coplanar with the ring to which it is connected [Cben—Cben—Cq—O torsion angle = 2.0?(3)°], whereas the other carboxyl-ate and carb-oxy-lic acid groups are twisted out of the plane [torsion angles = 16.4?(3) and 15.3?(3)°, respectively]. In the crystal, anions assemble into layers parallel to (10-4) via hy-droxy-O—H?O(carbon-yl) and charge-assisted hy-droxy-O—H?O(carboxyl-ate) hydrogen bonds. The dications are linked into supra-molecular tapes by amide-N—H?O(amide) hydrogen bonds, and thread through the voids in the anionic layers, being connected by charge-assisted pyridinium-N—O(carboxyl-ate) hydrogen bonds, so that a three-dimensional architecture ensues. An analysis of the Hirshfeld surface points to the importance of O—H?O hydrogen bonding in the crystal structure.
机译：标题盐的不对称单元，C14H16N4O22 +·2C9H5O6′，在一般位置上包括一半的离子（位于反转中心附近）和一个阴离子。指示图中中心的C4N2O2原子几乎是平面的（均方根偏差= 0.009 ??），并且羰基处于反位置，从而能够形成分子内酰胺-NH-O（碳基）氢键。初步近似，吡啶鎓和酰胺N原子位于分子腔的同一侧[Npy-CC-酰胺扭转角= 34.8？（2）°]，并且吡啶鎓环大致垂直于分子的中心部分[二面角= 68.21？（8）°]。在阴离子中，一个羧酸根基团与其连接的环几乎共面[Cben-Cben-Cq-O扭转角= 2.0？（3）°]，而另一个羧基酸根和carb-oxy-丙烯酸酸基团被扭出平面[扭转角分别为16.4°（3）和15.3°（3）°]。在晶体中，阴离子通过羟基-OH-碳原子和电荷辅助的羟基-OH-羧酸氢键组装成与（10-4）平行的层。这些指示剂通过酰胺-NH-H（酰胺）氢键连接到超分子带中，并穿过阴离子层中的空隙，并通过电荷辅助的吡啶鎓-NO-（羧酸根）氢连接结合，从而形成三维结构。对赫希菲尔德表面的分析指出了在晶体结构中OHH 2 O氢键的重要性。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号