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(3aRS,3cRS,6cSR,7RS,8RS,8aSR)-2,5-双(4-氯苯基)-7,9-双(1,3-二苯基-1H-吡唑-4-基)-1,3,4,6-四氧代十二氢-1H-二吡咯并[3,4-a:3',4'-f]吡咯嗪-3b-羧酸甲酯二甲基甲酰胺溶剂化物:一种三维氢键框架

Methyl (3aRS,3cRS,6cSR,7RS,8RS,8aSR)-2,5-bis(4-chlorophenyl)-7,9-bis(1,3-diphenyl-1H-pyrazol-4-yl)-1,3,4,6-tetraoxododecahydro-1H-dipyrrolo[3,4-a:3',4'-f]pyrrolizine-3b-carboxylate dimethylformamide disolvate: a three-dimensional hydrogen-bonded framework.

作者信息

Quiroga Jairo, Gálvez Jaime, Cobo Justo, Glidewell Christopher

机构信息

Grupo de Investigación de Compuestos Heterocíclicos, Departamento de Química, Universidad de Valle, AA 25360 Cali, Colombia.

出版信息

Acta Crystallogr C. 2012 Nov;68(Pt 11):o439-42. doi: 10.1107/S0108270112039856. Epub 2012 Oct 18.

DOI:10.1107/S0108270112039856
PMID:23124458
Abstract

The racemic title dipyrrolopyrrolizine compound crystallizes from dimethylformamide as a disolvate, C(55)H(39)Cl(2)N(7)O(6)·2C(3)H(7)NO. None of the four fused heterocyclic rings is planar; one adopts an envelope conformation, two others adopt half-chair conformations and the fourth adopts a conformation intermediate between an envelope and a half-chair. The arrangement of the ring fusions is such as to preclude the possibility of internal mirror symmetry. The three independent molecular components are weakly linked by C-H···O hydrogen bonds, and the dipyrrolopyrrolizine molecules are linked by a combination of four C-H···O and one C-H···π(arene) hydrogen bond to form a three-dimensional framework, from which the dimethylformamide solvent molecules are pendent. However, aromatic π-π stacking interactions are absent in the structure.

摘要

外消旋标题二吡咯并吡咯嗪化合物从二甲基甲酰胺中结晶为二溶剂化物,即C(55)H(39)Cl(2)N(7)O(6)·2C(3)H(7)NO。四个稠合杂环中没有一个是平面的;一个采用信封式构象,另外两个采用半椅式构象,第四个采用介于信封式和半椅式之间的构象。环稠合的排列方式排除了内部镜像对称的可能性。三个独立的分子组分通过C-H···O氢键弱连接,二吡咯并吡咯嗪分子通过四个C-H···O和一个C-H···π(芳烃)氢键的组合连接,形成三维框架,二甲基甲酰胺溶剂分子悬挂在该框架上。然而,该结构中不存在芳香π-π堆积相互作用。

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