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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Solvomorphs of tyraminium 5,5‐diethylbarbiturate: a rare example of the barbiturate RR 33 33 (12) hydrogen‐bond motif and a crystal structure with ZZ ′ = 4
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Solvomorphs of tyraminium 5,5‐diethylbarbiturate: a rare example of the barbiturate RR 33 33 (12) hydrogen‐bond motif and a crystal structure with ZZ ′ = 4

机译：酪氨酸酪甲酰亚胺的二醚：巴比妥磺酸盐酸盐33（12）氢键基序和具有ZZ'= 4的晶体结构的稀有实例

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摘要

In the past two decades, the solvomorphism phenomenon in organic materials has attracted much attention, especially in the pharmaceutical and materials industries. Cocrystallization with solvent molecules can lead to modified physical and chemical properties of materials. We present here two new solvomorphs (pseudopolymorphs) of tyraminium 5,5‐diethylbarbiturate [2‐(4‐hydroxyphenyl)ethanaminium 5,5‐diethyl‐2,4,6‐trioxotetrahydro‐2 H ‐pyrimidin‐1‐ide, C 8 H 12 NO + ·C 8 H 11 N 2 O 3 ? ] with unusual structural features. Pseudopolymorph (I) follows the symmetry of the P 2 1 / n space group and has four tyraminium cations, four barbitalate anions and four molecules of chloroform in the asymmetric unit. Pseudopolymorph (II) crystallizes in the space group R c with one tyraminium cation, one barbitalate anion and a small amount of disordered solvent (ethanol and water) located in the cavities. Hirshfeld surface analysis and the Non‐Covalent Interaction (NCI) index were used to examine and compare the crystal packing features and intermolecular interactions in (I) and (II). Both materials crystallize with large unit cells and contain nontypical barbitalate ions formed through deprotonation of the barbital N3 position. Pseudopolymorph (I) is an example of a crystal structure with a rarely observed value of Z ′ = 4. Analysis of the hydrogen‐bond patterns in (II) showed an unusual arrangement of three barbitalate anions in R 3 3 (12) rings, which is the first example of such a hydrogen‐bond motif in barbital structures. The mutual arrangement of the ions in the crystal structure of (II) leads to the formation of specific cavities along the c direction.
机译：在过去的二十年中，有机材料中的单象现象引起了很多关注，特别是在制药和材料行业中。用溶剂分子的共晶可以导致材料的改性物理和化学性质。我们在这里介绍酪甲酰胺的两种新的溶叶（Pseudo多元组）[2-（4-羟基苯基）乙醇氨基铵5,5-二乙基-2,4,6-三旋蛋白-1-IDE，C 8 H 12 No +·C 8 H 11 N 2 O 3？ ]具有不寻常的结构特征。 Pseudo多元组（I）遵循P 2 1 / N空间组的对称性，并且在不对称单元中具有四个酪蛋白阳离子，四个氨基甲酸盐阴离子和四个氯仿分子。 Pseudo多元组（II）在空间组R C中结晶，其中一个酪蛋白阳离子，一个酶促阴离子和位于腔内的少量无序溶剂（乙醇和水）。 HIRSHFELD表面分析和非共价相互作用（NCI）指数用于检查和比较（i）和（ii）中的晶体填料特征和分子间相互作用。两种材料用大型单元细胞结晶并含有通过骨髓N3位置的去质子化形成的非纯氨基生物离子。 pseudo多元组（I）是具有很少观察到的Z'= 4的晶体结构的实例这是在骨折结构中这种氢键基序的第一个例子。 （ii）的晶体结构中离子的相互布置导致沿C方向形成特定腔。

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