2-[12-甲基-14-苯基-10,13,14,16-四氮杂-四环[7.7.0.0(2,7).0(11,15)]六-十-1(16)，2,4,6,9,11(15)，12-庚-8-基烯]丙腈的晶体结构。

IF 0.9

Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-08 eCollection Date: 2014-12-01 DOI:10.1107/S1600536814024167

Joel T Mague, Shaaban K Mohamed, Mehmet Akkurt, Hussein M S El-Kashef, Mustafa R Albayati

{"title":"2-[12-甲基-14-苯基-10,13,14,16-四氮杂-四环[7.7.0.0(2,7).0(11,15)]六-十-1(16)，2,4,6,9,11(15)，12-庚-8-基烯]丙腈的晶体结构。","authors":"Joel T Mague, Shaaban K Mohamed, Mehmet Akkurt, Hussein M S El-Kashef, Mustafa R Albayati","doi":"10.1107/S1600536814024167","DOIUrl":null,"url":null,"abstract":"In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, mol-ecules stack along the b-axis direction via offset π-stacking [centroid-centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C-H⋯N hydrogen bonds. The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4). ","PeriodicalId":7117,"journal":{"name":"Acta crystallographica. Section E, Structure reports online","volume":null,"pages":null},"PeriodicalIF":0.9000,"publicationDate":"2014-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S1600536814024167","citationCount":"1","resultStr":"{\"title\":\"Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetra-aza-tetra-cyclo[7.7.0.0(2,7).0(11,15)]hexa-deca-1(16),2,4,6,9,11(15),12-heptaen-8-yl-idene]propandi-nitrile.\",\"authors\":\"Joel T Mague, Shaaban K Mohamed, Mehmet Akkurt, Hussein M S El-Kashef, Mustafa R Albayati\",\"doi\":\"10.1107/S1600536814024167\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, mol-ecules stack along the b-axis direction via offset π-stacking [centroid-centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C-H⋯N hydrogen bonds. The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4). \",\"PeriodicalId\":7117,\"journal\":{\"name\":\"Acta crystallographica. Section E, Structure reports online\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.9000,\"publicationDate\":\"2014-11-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1107/S1600536814024167\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta crystallographica. Section E, Structure reports online\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1107/S1600536814024167\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2014/12/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta crystallographica. Section E, Structure reports online","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/S1600536814024167","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2014/12/1 0:00:00","PubModel":"eCollection","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 1

摘要

在标题分子C22H12N6中，熔合的四环核心显示出一个小的纵向扭曲，外环之间的二面体为2.7(2)°。在晶体中，分子沿b轴方向通过偏移π堆叠[质心-质心距离= 3.5282(13)和3.5597 (14)Å]堆叠，并通过C-H⋯N氢键弱关联。苯环在两个方向上旋转无序，占据比为0.516(4):0.484(4)。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetra-aza-tetra-cyclo[7.7.0.0(2,7).0(11,15)]hexa-deca-1(16),2,4,6,9,11(15),12-heptaen-8-yl-idene]propandi-nitrile.

查看原文本刊更多论文

Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetra-aza-tetra-cyclo[7.7.0.0(2,7).0(11,15)]hexa-deca-1(16),2,4,6,9,11(15),12-heptaen-8-yl-idene]propandi-nitrile.

In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, mol-ecules stack along the b-axis direction via offset π-stacking [centroid-centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C-H⋯N hydrogen bonds. The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4).

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Acta crystallographica. Section E, Structure reports online 化学-晶体学

自引率

33.30%

发文量

审稿时长

1.3 months

期刊介绍： Acta Crystallographica Section E: Structure Reports Online is the IUCr highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high-quality publication, whilst key indicators and validation reports provide measures of structural reliability. In 2009, the journal published over 4000 structures. The average publication time is less than one month.