Hydrate stabilization in the three-dimensional hydrogen-bonded structure of the brucinium compound, bis(2,3-dimethoxy-10-oxostrychnidinium) biphenyl-4,4'-disulfonate hexahydrate

Smith G.; Wermuth U.D.; Young D.J.

首页> 外文期刊>Journal of chemical crystallography >Hydrate stabilization in the three-dimensional hydrogen-bonded structure of the brucinium compound, bis(2,3-dimethoxy-10-oxostrychnidinium) biphenyl-4,4'-disulfonate hexahydrate

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Hydrate stabilization in the three-dimensional hydrogen-bonded structure of the brucinium compound, bis(2,3-dimethoxy-10-oxostrychnidinium) biphenyl-4,4'-disulfonate hexahydrate

机译：铍化合物bis（2,3-dimethoxy-10-oxostrychnidinium）biphenyl-4,4'-diulfonate hexahydrate的三维氢键结构中的水合物稳定化

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The crystal structure of the 2:1 proton-transfer compound of brucine with biphenyl-4,40-disulfonate, bis(2, 3-dimethoxy-10-oxostrychnidinium) biphenyl-4,4'-disulfonate hexahydrate (1) has been determined at 173 K. Crystals are monoclinic, space group P2_1 with Z = 2 in a cell with a = 8.0314(2), b = 29.3062(9), c = 12.2625(3) ? β = 101.331(2)°. The crystallographic asymmetric unit comprises two brucinium cations, a biphenyl-4,40-disulfonate dianion and six water molecules of solvation. The brucinium cations form a variant of the common undulating and overlapping head-to-tail sheet sub-structure. The sulfonate dianions are also linked head-to-tail by hydrogen bonds into parallel zig-zag chains through clusters of six water molecules of which five are inter-associated, featuring conjoint cyclic eight-membered hydrogen-bonded rings [graph sets R~3_3 (8) and R~4_3 (8)], comprising four of the water molecules and closed by sulfonate O acceptors. These chain structures occupy the cavities between the brucinium cation sheets and are linked to them peripherally through both brucine N~+-H?O_(sulfonate) and O_(carbony)l?H-O_(water) to sulfonate O bridging hydrogen bonds, forming an overall three-dimensional framework structure. This structure determination confirms the importance of water in the stabilization of certain brucine compounds which have inherent crystal instability.

机译：已测定了brucine与联苯-4,40-二磺酸盐，双（2,3-二甲氧基-10-氧杂氰基鎓）联苯-4,4'-二磺酸盐六水合物（1）的2：1质子转移化合物的晶体结构。晶体是单斜晶体，在a = 8.0314（2），b = 29.3062（9），c = 12.2625（3）的单元中，Z 2为单斜空间群P2_1。 β= 101.331（2）°。晶体学上的不对称单元包含两个铍阳离子，一个联苯-4,40-二磺酸二价阴离子和六个溶剂化水分子。铍阳离子形成了常见的起伏重叠的头到尾片状子结构的变体。磺酸根的二价阴离子也通过氢键从头到尾地通过六个水分子簇相互平行连接成锯齿形链，其中五个相互关联，具有联合的环状八元氢键结合环[图组R〜3_3 （8）和R〜4_3（8）]，其包含四个水分子并且被磺酸盐O受体封闭。这些链结构占据了铍阳离子薄板之间的空腔，并通过布鲁辛N〜+ -H2O_（磺酸盐）和O_（碳基）lH-O_（水）周边连接到它们，以磺化O桥接氢键，形成一个整体的三维框架结构。这种结构确定证实了水在稳定某些具有固有晶体不稳定性的马钱子碱化合物中的重要性。

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《Journal of chemical crystallography》 |2010年第6期|共6页
作者
Smith G.; Wermuth U.D.; Young D.J.;
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正文语种 eng
中图分类晶体学;
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Biphenyl-4; 4'-disulfonate dianions; Brucine; Crystal structure; Hydrogen bonding; Proton-transfer compounds;

机译：联苯-4;4'-二磺酸根双阴离子;布鲁塞尔;晶体结构;氢键;质子转移化合物;

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1. Hydrate stabilization in the three-dimensional hydrogen-bonded structure of the brucinium compound, bis(2,3-dimethoxy-10-oxostrychnidinium) biphenyl-4,4'-disulfonate hexahydrate [J] . Smith G., Wermuth U.D., Young D.J. Journal of chemical crystallography . 2010,第6期

机译：铍化合物bis（2,3-dimethoxy-10-oxostrychnidinium）biphenyl-4,4'-diulfonate hexahydrate的三维氢键结构中的水合物稳定化
2. Comparison crystal structure conformations of two structurally related biphenyl analogues: 4,4′-bis[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]-1,1′-biphenyl and 4,4′-bis{3-[(S)-2-methylpyrrolidin-1-yl]prop-1-yn-1-yl}-1,1′-biphenyl [J] . Wan A., Penthala N.R., Fifer E.K., Acta Crystallographica Section E: Crystallographic Communications . 2015,第10期

机译：两个结构相关联苯类似物的比较晶体结构构象：4,4'-双[3-（吡咯烷-1-基）丙-1-基-1-基] -1,1'-联苯和4,4'-双{3-[（（S）-2-甲基吡咯烷-1-基] prop-1-yn-1-yl} -1,1'-联苯
3. Comparison crystal structure conformations of two structurally related biphenyl analogues: 4,4′-bis[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]-1,1′-biphenyl and 4,4′-bis{3-[(S)-2-methylpyrrolidin-1-yl]prop-1-yn-1-yl}-1,1′-biphenyl [J] . Wan A., Penthala N.R., Fifer E.K., Acta Crystallographica Section E: Crystallographic Communications . 2015,第10期

机译：两个结构相关联苯类似物的比较晶体结构构象：4,4'-双[3-（吡咯烷-1-基）丙-1-基-1-基] -1,1'-联苯和4,4'-双{3-[（（S）-2-甲基吡咯烷-1-基] prop-1-yn-1-yl} -1,1'-联苯
4. Investigation of the Ability of the Organophosphorus Compound Tetrakis(2,4-di-Tert-Butylphenyl)-4,4′-Biphenyl Diphosphonite to Polyetheretherketone Stabilize [C] . SHABAEV Albert S, KHAKYASHEVA Elina V, SHETOV Ruslan A International scientific and practical conference «New Polymer Composite Materials» . 2020

机译：调查有机磷复合四（2,4-二叔丁基苯基）-4,4'-联苯基二膦酸酯对聚醚醚酮稳定的能力
5. Reactant and catalyst structure/function relationships in the hydrocracking of alkyl-substituted biphenyl compounds. [D] . Read, Carole Jean. 1995

机译：烷基取代的联苯化合物加氢裂化中的反应物和催化剂结构/功能关系。
6. Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate [O] . Graham Smith, Urs D. Wermuth 2016

机译：水稳定的质子转移盐4-氨基苯基磺酸铍四水合物中的晶体结构和氢键
7. Hydrate stabilization in the three-dimensional hydrogen-bonded structure of the brucinium compound, bis(2,3-dimethoxy-10-oxostrychnidinium) biphenyl-4,4'-disulfonate hexahydrate [O] . Smith Graham, Wermuth Urs D., Young David J. 2010

机译：铍化合物bis（2,3-dimethoxy-10-oxostrychnidinium）biphenyl-4,4'-sulfonate hexahydrate的三维氢键结构中的水合物稳定化
8. Crystal Structure Analysis of the Nematogenic Compound 2,2'-Dibromo-4,4'-Bis (P-Methoxybenzylideneamino) Biphenyl. [R] . Lesser, D. P., de Vries, A., Reed, J. W., 1973

机译：新生化合物2,2'-二溴-4,4'-双（对甲氧基亚苄基氨基）联苯的晶体结构分析。

Hydrate stabilization in the three-dimensional hydrogen-bonded structure of the brucinium compound, bis(2,3-dimethoxy-10-oxostrychnidinium) biphenyl-4,4'-disulfonate hexahydrate

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