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Influence of protonation on the geometry of 2-{[(2,6-dimethylphenoxy)ethyl]amino}-1-phenylethan-1-ol: crystal structures of the free base and of its chloride and 3-hydroxybenzoate salt forms
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2021-12-07 , DOI: 10.1107/s2053229621012614 Wojciech Nitek 1 , Agnieszka Kania 2 , Henryk Marona 3 , Anna M Waszkielewicz 3 , Ewa Żesławska 2
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2021-12-07 , DOI: 10.1107/s2053229621012614 Wojciech Nitek 1 , Agnieszka Kania 2 , Henryk Marona 3 , Anna M Waszkielewicz 3 , Ewa Żesławska 2
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The aroxyalkylaminoalcohol derivatives are a group of compounds known for their pharmacological action. The crystal structures of four new xylenoxyaminoalcohol derivatives having anticonvulsant activity are reported, namely, 2-{[2-(2,6-dimethylphenoxy)ethyl]amino}-1-phenylethan-1-ol, C18H23NO2, 1, the salt N-[2-(2,6-dimethylphenoxy)ethyl]-1-hydroxy-1-phenylethan-2-aminium 3-hydroxybenzoate, C18H24NO2+·C7H5O3−, 2, and two polymorphs of the salt (R)-N-[2-(2,6-dimethylphenoxy)ethyl]-1-hydroxy-1-phenylethan-2-aminium chloride, C18H24NO2+·Cl−, 3 and 3p. Both polymorphs crystallize in the space group P21212 and each has two cations and two anions in the asymmetric unit (Z′ = 2). The molecules in the polymorphs show differences in their molecular conformations and intermolecular interactions. The crystal packing of neutral 1 is dominated by intermolecular O—H…N hydrogen bonds, resulting in the formation of one-dimensional chains. In the crystal structures of the salt forms (2, 3 and 3p), each protonated N atom is engaged in a charge-assisted hydrogen bond with the corresponding anion. The protonation of the N atom also influences the conformation of the molecular linker between the two aromatic rings and changes the orientation of the rings. The crystal packing of the salt forms is dominated by intermolecular O—H…O hydrogen bonds, resulting in the creation of chains and rings. Structural studies have been enriched by the calculation of Hirshfeld surfaces and the corresponding fingerprint plots.
中文翻译：
质子化对 2-{[(2,6-二甲基苯氧基)乙基]氨基}-1-苯乙烷-1-醇的几何形状的影响：游离碱及其氯化物和 3-羟基苯甲酸盐形式的晶体结构
芳氧基烷基氨基醇衍生物是一组以其药理作用而闻名的化合物。报道了四种具有抗惊厥活性的新型二甲氧基氨基醇衍生物的晶体结构，即2-{[2-(2,6-二甲基苯氧基)乙基]氨基}-1-苯乙烷-1-醇, C 18 H 23 NO 2 , 1 , N- [2-(2,6-二甲基苯氧基)乙基]-1-羟基-1-苯乙烷-2-胺3-羟基苯甲酸盐, C 18 H 24 NO 2 + ·C 7 H 5 O 3 - , 2 , 和盐的两种多晶型物 ( R )- N-[2-(2,6-二甲基苯氧基)乙基]-1-羟基-1-苯基乙烷-2-氯化铵，C 18 H 24 NO 2 + ·Cl -，3和3p。两种多晶型物均在空间群P 2 1 2 1 2 中结晶，并且各自在不对称单元 ( Z ' = 2)中具有两个阳离子和两个阴离子。多晶型物中的分子在其分子构象和分子间相互作用方面表现出差异。中性1的晶体堆积以分子间的 O—H…N 氢键为主，形成一维链。在盐形式的晶体结构中 ( 2, 3和3p )，每个质子化的 N 原子都与相应的阴离子形成电荷辅助氢键。N原子的质子化也影响两个芳环之间的分子接头的构象并改变环的方向。盐形式的晶体堆积由分子间的 O-H…O 氢键支配，导致链和环的产生。通过计算 Hirshfeld 曲面和相应的指纹图，丰富了结构研究。
更新日期：2022-01-05
中文翻译：
质子化对 2-{[(2,6-二甲基苯氧基)乙基]氨基}-1-苯乙烷-1-醇的几何形状的影响：游离碱及其氯化物和 3-羟基苯甲酸盐形式的晶体结构
芳氧基烷基氨基醇衍生物是一组以其药理作用而闻名的化合物。报道了四种具有抗惊厥活性的新型二甲氧基氨基醇衍生物的晶体结构，即2-{[2-(2,6-二甲基苯氧基)乙基]氨基}-1-苯乙烷-1-醇, C 18 H 23 NO 2 , 1 , N- [2-(2,6-二甲基苯氧基)乙基]-1-羟基-1-苯乙烷-2-胺3-羟基苯甲酸盐, C 18 H 24 NO 2 + ·C 7 H 5 O 3 - , 2 , 和盐的两种多晶型物 ( R )- N-[2-(2,6-二甲基苯氧基)乙基]-1-羟基-1-苯基乙烷-2-氯化铵，C 18 H 24 NO 2 + ·Cl -，3和3p。两种多晶型物均在空间群P 2 1 2 1 2 中结晶，并且各自在不对称单元 ( Z ' = 2)中具有两个阳离子和两个阴离子。多晶型物中的分子在其分子构象和分子间相互作用方面表现出差异。中性1的晶体堆积以分子间的 O—H…N 氢键为主，形成一维链。在盐形式的晶体结构中 ( 2, 3和3p )，每个质子化的 N 原子都与相应的阴离子形成电荷辅助氢键。N原子的质子化也影响两个芳环之间的分子接头的构象并改变环的方向。盐形式的晶体堆积由分子间的 O-H…O 氢键支配，导致链和环的产生。通过计算 Hirshfeld 曲面和相应的指纹图，丰富了结构研究。
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