Crystal engineering using bisphenols and trisphenols. Complexes with hexamethylenetetramine (HMTA): Strings, multiple helices and chains-of-rings in the crystal structures of the adducts of HMTA with 4,4'-thiodiphenol(1/1), 4,4'-sulfonyldiphenol(1/1)

Coupar PI; Glidewell C; Ferguson G

首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Crystal engineering using bisphenols and trisphenols. Complexes with hexamethylenetetramine (HMTA): Strings, multiple helices and chains-of-rings in the crystal structures of the adducts of HMTA with 4,4'-thiodiphenol(1/1), 4,4'-sulfonyldiphenol(1/1)

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Crystal engineering using bisphenols and trisphenols. Complexes with hexamethylenetetramine (HMTA): Strings, multiple helices and chains-of-rings in the crystal structures of the adducts of HMTA with 4,4'-thiodiphenol(1/1), 4,4'-sulfonyldiphenol(1/1)

机译：使用双酚和三酚的晶体工程。与六亚甲基四胺（HMTA）的配合物：HMTA与4,4'-硫代二酚（1/1），4,4'-磺酰基二酚（1/1）加合物的晶体结构中的线，多重螺旋和环链

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The 4,4/-bisphenols (1), X(C6H4OH)(2) [a, X = nil; b, X = O; c, X = S; d, X = SO2; e, X = CO; f, X = CH2; g, X = CMe2; h, X = C(CF3)(2)], when co-crystallized from alcoholic solutions with hexamethylenetetramine, (CH2)(6)N-4 (HMTA), form 1:1 adducts (4a)-(h). 4,4'-Thiodiphenol-hexamethylenetetramine (1/1) (4c), C12H10O2S.C6H12N4, and 4,4'-sulfonyldiphenol-hexamethylenetetramine (1/1), (4d), C12H10O4S.C6H12N4, are orthorhombic, Pmn2(1), (4c) a = 15.029 (2), b = 9.7954 (8), c = 5.9817 (11)Angstrom and (4d) a = 14.779 (2), b = 10.2558 (15), c = 5.9817 (8) Angstrom, with Z = 2, and the structures consist of zigzag chains comprising strings of alternating bisphenol and HMTA units, each lying across mirror planes and linked by O-H ... N hydrogen bonds. In addition, both (4c) and (4d) exhibit C-H ...pi(arene) hydrogen bonds with one CH2 group of the HMTA unit acting as a donor to two different arene rings; (4d) also exhibits multiple C-H ... O=S hydrogen bonds with three C-H bonds in each HMTA unit acting as donors towards a single sulfone O atom. 4,4'-Isopropylidenediphenol-hexamethylenetetramine (1/1), (4g), C15H16O2.C6H12N4, is monoclinic, C2/c, a = 25.093(6), b = 7.1742(13), c = 23.612(7)Angstrom, beta = 110.42(2)degrees, with Z = 8, and again the structure is built from chains of alternating bisphenol and HMTA units linked by O-H ... N hydrogen bonds, but these now form double helices around twofold rotation axes; the double helices are themselves Linked into sheets by C-H ... O hydrogen bonds. The trisphenol (2), CH3C(C6H4OH)(3), forms three adducts (5a)-(c) with HMTA, having trisphenol:HMTA ratios of 1:2 (5a), 2:3 (5b) and 1:1 (5c). 1,1,1-Tris(4-hydroxyphenyl)ethane-hexamethylenetetramine (1/2) (5a), C20H18O3 (C6H12N4)2, is orthorhombic, P2(1)2(1)2(1), a = 6.9928(10), b = 14.0949(15), c = 30.999(4)Angstrom, with Z = 4, and the trisphenol units and half the HMTA units form a triple helix around a 2(1) axis, in which each strand consists of alternating phenol and HMTA units, linked as usual by O-H ... N hydrogen bonds. The remaining HMTA units, which are external to the triple helix, are connected to it by O-H ... N hydrogen bonds and are formed into externally buttressing stacks. The triol (3), 1,3,5-C6H3(OH)(3), forms a 2:3 adduct (6) with HMTA. 1,3,5-Trihydroxybenzene-hexamethylenetetramine (2/3), (6), C6H6O3.(C6H12N4)(1.5), is monoclinic, C2/c, a = 23.598 (2), b = 7.136 (2), c = 19.445 (3) Angstrom, beta = 96.822(11)degrees, with Z = 8, and the dominant structural motif consists of centrosymmetric rings containing two molecules each of (3) and HMTA, connected by O-H ... N hydrogen bonds; these rings are themselves linked into a chain-of-rings by further HMTA units lying on twofold rotation axes. The hydrogen-bonding patterns are codified using the graph-set approach.

机译：4,4 /双酚（1），X（C6H4OH）（2）[a，X = n; b，X ＝ O; c，X ＝ S; d，X ＝ SO 2; e，X ＝ CO; f，X ＝ CH 2; g，X ＝ CMe 2; h，X = C（CF3）（2）]，当从乙醇溶液与六亚甲基四胺（CH2）（6）N-4（HMTA）共结晶时，会形成1：1加合物（4a）-（h）。 4,4'-噻二酚-六亚甲基四胺（1/1）（4c），C12H10O2S.C6H12N4和4,4'-磺酰基二酚-六亚甲基四胺（1/1），（4d），C12H10O4S.C6H12N4是正交的，Pmn2（1 ），（4c）a = 15.029（2），b = 9.7954（8），c = 5.9817（11）埃和（4d）a = 14.779（2），b = 10.2558（15），c = 5.9817（8） Z ＝ 2的埃，并且该结构由之字形链组成，该之字形链包括交替的双酚和HMTA单元的串，每个单元横穿镜面并通过OH ... N氢键连接。另外，（4c）和（4d）都显示出C-H ... pi（芳烃）氢键，其中HMTA单元的一个CH 2基团充当两个不同的芳烃环的供体; （4d）还表现出多个C-H ... O ＝ S氢键，每个HMTA单元中的三个C-H键充当单个砜O原子的供体。 4,4'-异丙基二烯二酚-六亚甲基四胺（1/1），（4g），C15H16O2.C6H12N4，是单斜晶的，C2 / c，a = 25.093（6），b = 7.1742（13），c = 23.612（7）埃β= 110.42（2）度，Z = 8，并且该结构再次由通过OH ... N氢键连接的双酚和HMTA交替单元链构成，但现在它们围绕着两个旋转轴形成了双螺旋;双螺旋本身通过C-H ... O氢键连接成片。三酚（2）CH3C（C6H4OH）（3）与HMTA形成三个加合物（5a）-（c），三酚：HMTA比为1：2（5a），2：3（5b）和1：1 （5c）。 1,1,1-三（4-羟基苯基）乙烷-六亚甲基四胺（1/2）（5a），C20H18O3（C6H12N4）2，是正交晶，P2（1）2（1）2（1），a = 6.9928（ 10），b = 14.0949（15），c = 30.999（4）埃，Z = 4，三酚单元和一半HMTA单元围绕2（1）轴形成三重螺旋，其中每条链由苯酚和HMTA单元交替排列，通常通过OH ... N氢键连接。在三重螺旋外部的其余HMTA单元通过O-H ... N氢键与之连接，并形成外部支撑堆叠。三醇（3）1,3,5-C6H3（OH）（3）与HMTA形成2：3加合物（6）。 1,3,5-三羟基苯-六亚甲基四胺（2/3），（6），C6H6O3。（C6H12N4）（1.5）是单斜晶的，C2 / c，a = 23.598（2），b = 7.136（2），c ＝ 19.445（3）埃，β＝ 96.822（11）度，Z ＝ 8，并且主要结构基序由中心对称环组成，该中心对称环包含通过（OH）... N氢键连接的两个分子（3）和HMTA;这些环本身通过位于双向旋转轴上的其他HMTA单元链接成环链。氢键模式使用图集方法进行编码。

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《Acta Crystallographica, Section B. Structural Science》 |1997年第3期|共13页
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Coupar PI; Glidewell C; Ferguson G;
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中图分类晶体学;
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HYDROGEN-BOND PATTERNS; GRAPH-SET ANALYSIS; ORGANIC-COMPOUNDS; DIAMOND STRUCTURE; C-H...O; X-RAY; SYSTEM; ACID;

机译：氢键型;图形集分析;有机化合物;金刚石结构;C-H ... O;X射线;系统;酸;

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1. Crystal engineering using bisphenols and trisphenols. Complexes with hexamethylenetetramine (HMTA): Strings, multiple helices and chains-of-rings in the crystal structures of the adducts of HMTA with 4,4'-thiodiphenol(1/1), 4,4'-sulfonyldiphenol(1/1) [J] . Coupar PI, Glidewell C, Ferguson G Acta Crystallographica, Section B. Structural Science . 1997,第3期

机译：使用双酚和三酚的晶体工程。与六亚甲基四胺（HMTA）的配合物：HMTA与4,4'-硫代二酚（1/1），4,4'-磺酰基二酚（1/1）加合物的晶体结构中的线，多重螺旋和环链
2. Crystal engineering using bisphenols. Chains, ladders and sheets formed by the adducts of 1,4-diazabicyclo[2.2.2]octane with bisphenols: Structures of adducts with 4,4'-isopropylidenediphenol(1/1), 4,4'-oxodiphenol(1/1) and 4,4'-thiodiphenol(1/1 and [J] . Ferguson G, Coupar PI, Glidewell C Acta Crystallographica, Section B. Structural Science . 1997,第3期

机译：使用双酚的晶体工程。 1,4-二氮杂双环[2.2.2]辛烷与双酚的加合物形成的链，梯子和薄片：与4,4'-异丙基二烯二酚（1/1），4,4'-氧二酚（1/1）的加合物结构）和4,4'-硫代二酚（1/1和
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Crystal engineering using bisphenols and trisphenols. Complexes with hexamethylenetetramine (HMTA): Strings, multiple helices and chains-of-rings in the crystal structures of the adducts of HMTA with 4,4'-thiodiphenol(1/1), 4,4'-sulfonyldiphenol(1/1)

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