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Two polymorphs of 5-nitrotropolone

机译:5-硝基硝酮的两种多晶型物

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摘要

A second, monoclinic, polymorph of 2-hydroxy-5-nitrocyclohepta-2,4,6-trien-1-one (shortly 5-nitrotropolone, C7H5NO4) has been found and structurally characterized. In addition, the structure of the triclinic form has been redetermined at low temperature. Single crystal X-ray diffraction measurements showed that the title compound can crystallize either with two molecules in the asymmetric unit in the space group (polymorph I) or respectively with one molecule in the space group P2(1) (polymorph II). The molecular structure of both polymorphic forms are very similar but their crystal structure displays different packing. In the crystals, neighbouring molecules are linked into dimers by the bifurcated O-Ha <-O hydrogen bonds. Moreover, the crystals are stabilized by N-Oa <-pi, O-Ha <-pi, pi a <-pi and Oa <-O interactions. Some comparisons with the crystal structure of 7-nitrotropolone isomer are also given.
机译:已经发现了2-羟基-5-硝基环庚-2,4,6-三烯-1-酮(简称5-硝基酮,C7H5NO4)的第二个单斜晶型,并对其进行了结构表征。另外,在低温下已经重新确定了三斜晶形式的结构。单晶X射线衍射测量表明,该标题化合物可以在空间组中的不对称单元中的两个分子(多晶型物I)或在空间组P2(1)/ n中的一个分子中进行结晶(多晶型物II)。两种多晶型物的分子结构都非常相似,但它们的晶体结构显示出不同的堆积。在晶体中,相邻的分子通过分叉的O-Ha <-O氢键连接成二聚体。此外,晶体通过N-Oa <-pi,O-Ha <-pi,pi a <-pi和Oa <-O相互作用而稳定。还给出了与7-硝基硝酮类异构体晶体结构的一些比较。

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