Methanol-mediated, modular self-assembly of antiparallel beta-dimers. Crystal structure of C alpha backbone-modified tripeptide Bz-Aib-NHCOCO-Aib-OMe.

I K Karle, D Ranganathan
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Abstract

The backbone-modified tripeptide Bz-Aib-NHCOCO-Aib-OMe, in which the central C alpha has been replaced with CO, self-assembles in the solid state into highly ordered two-dimensional arrays through MeOH mediated intermolecular stacking of dimeric 'disk' modules formed by an antiparallel beta-sheet-type arrangement of tripeptide molecules. The C alpha(C'O)N(C'O)(C')NC alpha segment is nearly coplanar (average deviation from a mean least-square plane is +/- 0.037 A). The oxalyl moiety forms two pseudo-C5 intramolecular hydrogen bonds. Crystal parameters are as follows: C18H23N3)6.CH3OH, triclinic space group P1-, alpha = 9.796(4), b = 10.348(3), c = 11.836(4) A, alpha = 78.28(3), beta = 73.72(3), gamma = 69.45(3), R = 0.082 for 1747 reflections measured with [formula: see text].

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甲醇介导的反平行β二聚体的模块化自组装。C α骨架修饰三肽Bz-Aib-NHCOCO-Aib-OMe的晶体结构。
骨架修饰的三肽Bz-Aib-NHCOCO-Aib-OMe的中心C α被CO取代,通过MeOH介导的二聚体“圆盘”模块的分子间堆叠在固体状态下自组装成高度有序的二维阵列,该三肽分子由反平行的β -薄片型排列形成。C α (C' o)N(C' o)(C')NC α段几乎共面(与平均最小二乘平面的平均偏差为+/- 0.037 a),草醛部分形成两个伪c5分子内氢键。晶体参数如下:C18H23N3)6。CH3OH,三斜空间群P1-, alpha = 9.796(4), b = 10.348(3), c = 11.836(4) A, alpha = 78.28(3), beta = 73.72(3), gamma = 69.45(3), R = 0.082[公式:见文本]。
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