Joel T Mague, Shaaban K Mohamed, Mehmet Akkurt, Talaat I El-Emary, Mustafa R Albayati
{"title":"Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]-prop-2-enoate.","authors":"Joel T Mague, Shaaban K Mohamed, Mehmet Akkurt, Talaat I El-Emary, Mustafa R Albayati","doi":"10.1107/S1600536814023502","DOIUrl":null,"url":null,"abstract":"<p><p>The title compound, C16H16N4O2, crystallizes with two mol-ecules in the asymmetric unit, one of which shows disorder of the acetate group over two sets of sites in a 0.799 (2):0.201 (2) ratio. The phenyl group has a similar but opposite sense of twist relative to the pyrazole ring in the two mol-ecules, as indicated by the syn N-N-Car-Car (ar = aromatic) torsion angles of 39.7 (2) and -36.9 (2)°. Each mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring. In the crystal, C-H⋯O and C-H⋯N inter-actions direct the packing into a layered structure parallel to (110). </p>","PeriodicalId":7117,"journal":{"name":"Acta crystallographica. Section E, Structure reports online","volume":"70 Pt 11","pages":"o1214-5"},"PeriodicalIF":0.9000,"publicationDate":"2014-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257344/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta crystallographica. Section E, Structure reports online","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/S1600536814023502","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2014/11/1 0:00:00","PubModel":"eCollection","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
The title compound, C16H16N4O2, crystallizes with two mol-ecules in the asymmetric unit, one of which shows disorder of the acetate group over two sets of sites in a 0.799 (2):0.201 (2) ratio. The phenyl group has a similar but opposite sense of twist relative to the pyrazole ring in the two mol-ecules, as indicated by the syn N-N-Car-Car (ar = aromatic) torsion angles of 39.7 (2) and -36.9 (2)°. Each mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring. In the crystal, C-H⋯O and C-H⋯N inter-actions direct the packing into a layered structure parallel to (110).
标题化合物C16H16N4O2在不对称单元中与两个分子结晶,其中一个在两组位点上以0.799(2):0.201(2)的比例显示醋酸基团的无序性。在两个分子中,苯基相对于吡唑环具有相似但相反的扭转意义,由syn - N-N-Car-Car (ar =芳族)的扭转角分别为39.7(2)°和-36.9(2)°可以看出。每个分子都有一个分子内的N-H⋯O氢键,它闭合一个S(6)环。在晶体中,C-H⋯O和C-H⋯N相互作用将填料引导成平行于(110)的层状结构。
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.