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首页> 外文OA文献 >Anhydrous 1:1 proton-transfer compounds of isonipecotamide with picric acid and 3,5-dinitrosalicylic acid: 4-carbamoylpiperidinium 2,4,6-trinitrophenolate and two polymorphs of 4-carbamoylpiperidinium 2-carboxy-4,6-dinitrophenolate
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Anhydrous 1:1 proton-transfer compounds of isonipecotamide with picric acid and 3,5-dinitrosalicylic acid: 4-carbamoylpiperidinium 2,4,6-trinitrophenolate and two polymorphs of 4-carbamoylpiperidinium 2-carboxy-4,6-dinitrophenolate

机译：异哌啶酰胺与苦味酸和3,5-二硝基水杨酸的无水1：1质子转移化合物：4-氨基甲酰基哌啶2,4,6-三硝基酚盐和4-氨基甲酰基哌啶2-羧基-4,6-二硝基酚盐的两种多晶型物

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摘要

The structures of the anhydrous 1:1 proton-transfer compounds of isonipecotamide (4-carbamoylpiperidine) with picric acid and 3,5-dinitrosalicylic acid, namely 4-carbamoylpiperidinium 2,4,6-trinitrophenolate, C6H13N2O8 + C6H2N3O7 - (I) and 4-carbamoylpiperidinium 2-carboxy-4,6-dinitrophenolate, C6H13N2O8 + C7H3N2O7 -: two forms, the monoclinic a-polymorph (II) and the triclinic ߭polymorph (III) have been determined at 200 K. All compounds form hydrogen-bonded structures, one-dimensional in (II), two-dimensional in (I) and threedimensional in (III). In (I), the cations form centrosymmetric cyclic head-to-tail hydrogen-bonded homodimers [graph set R2 2(14)] through lateral duplex piperidinium N-H緷Oamide interactions. These dimers are extended into a two-dimensional network structure through further interactions with anion phenolate-O and nitro-O acceptors, including a direct symmetric piperidinium N-H緷Ophenol,Onitro cation-anion association [graph set R2 1(6)]. The monoclinic polymorph (II) has a similar R2 1(6) cation-anion hydrogen-bonding interaction to (I) but with an additional conjoint symmetrical R1 2(4) interaction as well as head-to-tail piperidinium N-H緷Oamide O hydrogen bonds and amide N-H緷Ocarboxyl hydrogen bonds, give a network structure which include large R3 4(20) rings. The hydrogen bonding in the triclinic polymorph (III) is markedly different from that of monoclinic (II). The asymmetric unit contains two independent cation-anion pairs which associate through cyclic piperidinium N-H緷O,O'carboxyl interactions [graph set R2 1(4)]. The cations also show the zig-zag head-to-tail piperidinium N-H緷Oamidehydrogen-bonded chain substructures found in (II) but in addition feature amide N- H緷Onitro and Ophenolate and amide N-H緷Onitro associations. As well there is a centrosymmetric double-amide N -H緷Ocarboxyl bridged bis(cation-anion) ring system [graph set R2 4(8)] in the three-dimensional framework. The structures reported here demonstrate the utility of the isonipecotamide cation as a synthon with previously unrecognized potential for structure assembly applications. Furthermore, the structures of the two polymorphic 3,5-dinitrosalicylic acid salts show an unusual dissimilarity in hydrogen-bonding characteristics, considering that both were obtained from identical solvent systems.
机译：异哌啶酰胺（4-氨基甲酰基哌啶）与苦味酸和3,5-二硝基水杨酸的无水1：1质子转移化合物的结构，即4-氨基甲酰基哌啶2,4,6-三硝基苯酚盐，C6H13N2O8 + C6H2N3O7-（I）和2-羧基-4,6-二硝基苯酚的4-氨基甲酰基哌啶鎓，C6H13N2O8 + C7H3N2O7-：两种形式，单斜晶型a-多晶型物（II）和三斜晶系多晶型物（III）在200 K下测定。所有化合物形成氢键结构，在（II）中为一维，在（I）中为二维，在（III）中为三维。在（I）中，阳离子通过侧向双哌啶N-H ＝ O酰胺相互作用形成中心对称的环状头到尾氢键合的同二聚体[图组R2 2（14）]。通过与阴离子酚盐-O和硝基-O受体的进一步相互作用，这些二聚体扩展为二维网络结构，包括直接对称的哌啶鎓N-H緷O酚，邻硝基阳离子-阴离子缔合[图组R2 1（6）]。单斜晶型（II）具有与（I）相似的R2 1（6）阳离子-阴离子氢键相互作用，但具有额外的联合对称R1 2（4）相互作用以及头对尾哌啶NH緷Oamide O氢键和酰胺NH = O羧基氢键形成包括大R3 4（20）环的网络结构。三斜晶型（III）中的氢键与单斜晶型（II）中的氢键明显不同。不对称单元包含两个独立的阳离子-阴离子对，它们通过环状哌啶N-H緷O，O'羧基相互作用而缔合[图组R2 1（4）]。阳离子还显示了在（II）中发现的锯齿状从头到尾的哌啶N-H緷Oamide氢键合的链亚结构，但另外具有酰胺N-H緷Onitro和Ophenolate和酰胺N-H緷Onitro缔合。在三维框架中，还有一个中心对称的双酰胺N -H緷O羧基桥联的双（阳离子-阴离子）环系统[图形集R2 4（8）]。此处报道的结构证明了异邻苯二甲酰胺阳离子作为合成子的实用性，具有以前无法识别的结构组装应用潜力。此外，考虑到两种多晶型的3,5-二硝基水杨酸盐​​的结构均表现出相同的溶剂体系，因此它们的氢键特性表现出不同寻常的差异。

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    Smith Graham; Wermuth Urs;

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  • 年度 2010
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