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The conformational analyses of 2-amino-N-[2-(dimethylphenoxy)ethyl]propan-1-ol derivatives in different environments.
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2020-06-27 , DOI: 10.1107/s2053229620008244 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 : 2020-06-27 , DOI: 10.1107/s2053229620008244 Wojciech Nitek 1 , Agnieszka Kania 2 , Henryk Marona 3 , Anna M Waszkielewicz 3 , Ewa Żesławska 2
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Four crystal structures of 2‐amino‐N‐(dimethylphenoxyethyl)propan‐1‐ol derivatives, characterized by X‐ray diffraction analysis, are reported. The free base (R,S)‐2‐amino‐N‐[2‐(2,3‐dimethylphenoxy)ethyl]propan‐1‐ol, C13H21NO2, 1, crystallizes in the space group P21/n, with two independent molecules in the asymmetric unit. The hydrochloride, (S)‐N‐[2‐(2,6‐dimethylphenoxy)ethyl]‐1‐hydroxypropan‐2‐aminium chloride, C13H22NO2+·Cl−, 2c, crystallizes in the space group P21, with one cation and one chloride anion in the asymmetric unit. The asymmetric unit of two salts of 2‐picolinic acid, namely, (R,S)‐N‐[2‐(2,3‐dimethylphenoxy)ethyl]‐1‐hydroxypropan‐2‐aminium pyridine‐2‐carboxylate, C13H22NO2+·C6H4NO2−, 1p, and (R)‐N‐[2‐(2,6‐dimethylphenoxy)ethyl]‐1‐hydroxypropan‐2‐aminium pyridine‐2‐carboxylate, C13H22NO2+·C6H4NO2−, 2p, consists of one cation and one 2‐picolinate anion. Salt 1p crystallizes in the triclinic centrosymmetric space group P
, while salt 2p crystallizes in the space group P41212. The conformations of the amine fragments are contrasted and that of 2p is found to have an unusual antiperiplanar arrangement about the ether group. The crystal packing of 1 and 2c is dominated by hydrogen‐bonded chains, while the structures of the 2‐picolinate salts have hydrogen‐bonded rings as the major features. In both salts with 2‐picolinic acid, the specific R12(5) hydrogen‐bonding motif is observed. Structural studies have been enriched by the generation of fingerprint plots derived from Hirshfeld surfaces.
中文翻译：
在不同环境中2-氨基-N- [2-（二甲基苯氧基）乙基]丙-1-醇衍生物的构象分析。
据报道，通过X射线衍射分析表征了2-氨基-N-（二甲基苯氧基乙基）丙-1-醇衍生物的四个晶体结构。游离碱（[R ，小号）-2-氨基ñ - [2-（2,3-二甲基苯氧基）乙基]丙-1-醇，C 13 ħ 21 NO 2，1，在结晶空间群P 2 1 / n，在不对称单元中有两个独立的分子。盐酸盐（S）-N- [2-（2,6-二甲基苯氧基）乙基] -1-羟基丙烷-2-氯化铵，C 13 H 22 NO 2 +·氯- ，2C，在结晶空间群P 2 1，具有一个阳离子和在不对称单元中的一个氯阴离子。2-吡啶甲酸的两种盐的不对称单元，即（R，S）-N- [2-（2-（2,3-二甲基苯氧基）乙基] -1-羟基丙烷-2-‐吡啶-2-羧酸盐，C 13 H 22 NO 2 + ·C 6 H 4 NO 2 −，1p和（R）‐ N‐ [2-（2,6-二甲基苯氧基）乙基]-羟基丙烷‐2‐ pyr吡啶‐2‐羧酸盐，C 13ħ 22 NO 2 + ·C 6 H ^ 4 NO 2 - ，2P，由一个阳离子和一个2-吡啶甲酸酯阴离子的。盐1p在三斜向心对称空间群P中结晶，而盐2p在空间群P 4 1 2 1 2中结晶。胺片段的构象形成对比，而2p的构象被发现在醚基团上具有反常的反平面排列。1和2c的晶体包装氢键链是主要的氢键，而2-吡啶甲酸盐的结构以氢键环为主要特征。在两种带有2-吡啶甲酸的盐中，均观察到特定的R 1 2（5）氢键基序。通过从Hirshfeld表面获得指纹图谱，丰富了结构研究。
更新日期：2020-06-27
, while salt 2p crystallizes in the space group P41212. The conformations of the amine fragments are contrasted and that of 2p is found to have an unusual antiperiplanar arrangement about the ether group. The crystal packing of 1 and 2c is dominated by hydrogen‐bonded chains, while the structures of the 2‐picolinate salts have hydrogen‐bonded rings as the major features. In both salts with 2‐picolinic acid, the specific R12(5) hydrogen‐bonding motif is observed. Structural studies have been enriched by the generation of fingerprint plots derived from Hirshfeld surfaces.
中文翻译：
在不同环境中2-氨基-N- [2-（二甲基苯氧基）乙基]丙-1-醇衍生物的构象分析。
据报道，通过X射线衍射分析表征了2-氨基-N-（二甲基苯氧基乙基）丙-1-醇衍生物的四个晶体结构。游离碱（[R ，小号）-2-氨基ñ - [2-（2,3-二甲基苯氧基）乙基]丙-1-醇，C 13 ħ 21 NO 2，1，在结晶空间群P 2 1 / n，在不对称单元中有两个独立的分子。盐酸盐（S）-N- [2-（2,6-二甲基苯氧基）乙基] -1-羟基丙烷-2-氯化铵，C 13 H 22 NO 2 +·氯- ，2C，在结晶空间群P 2 1，具有一个阳离子和在不对称单元中的一个氯阴离子。2-吡啶甲酸的两种盐的不对称单元，即（R，S）-N- [2-（2-（2,3-二甲基苯氧基）乙基] -1-羟基丙烷-2-‐吡啶-2-羧酸盐，C 13 H 22 NO 2 + ·C 6 H 4 NO 2 −，1p和（R）‐ N‐ [2-（2,6-二甲基苯氧基）乙基]-羟基丙烷‐2‐ pyr吡啶‐2‐羧酸盐，C 13ħ 22 NO 2 + ·C 6 H ^ 4 NO 2 - ，2P，由一个阳离子和一个2-吡啶甲酸酯阴离子的。盐1p在三斜向心对称空间群P中结晶
，而盐2p在空间群P 4 1 2 1 2中结晶。胺片段的构象形成对比，而2p的构象被发现在醚基团上具有反常的反平面排列。1和2c的晶体包装氢键链是主要的氢键，而2-吡啶甲酸盐的结构以氢键环为主要特征。在两种带有2-吡啶甲酸的盐中，均观察到特定的R 1 2（5）氢键基序。通过从Hirshfeld表面获得指纹图谱，丰富了结构研究。
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