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1-{(E)-[4-(4-甲氧基苯基)丁-2-亚基]氨基}-3-甲硫基脲

1-{(E)-[4-(4-Meth-oxy-phen-yl)butan-2-yl-idene]amino}-3-methyl-thio-urea.

作者信息

Tan Ming-Yueh, Ravoof Thahira Begum S A, Tahir Mohamed Ibrahim Mohamed, Crouse Karen A, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 May 1;68(Pt 5):o1461-2. doi: 10.1107/S160053681201611X. Epub 2012 Apr 21.

Abstract

Two independent mol-ecules comprise the asymmetric unit of the title compound, C(13)H(19)N(3)OS, which differ in the conformations of the residues linking the thio-urea and the terminal benzene ring, as manifested in the C(m)-C(m)-C(a)-C(a) torsion angles [78.03 (16) and -93.64 (16)°, respectively; m = methyl-ene and a = aromatic]. The dihedral angles [84.40 (4) and 88.28 (5)°] formed between the thio-urea residue and the benzene ring indicate an almost orthogonal relationship. In each thio-urea residue, the N-H hydrogen atoms are anti, and the terminal N-H hydrogen atom forms an intra-molecular N-H⋯N hydrogen bond with the imine-N atom. In each case, the conformation about the imine C=N double bond [1.2812 (17) and 1.2801 (17) Å] is E. In the crystal, the mol-ecules are connected by N-H⋯S hydrogen bonds and these are connected into four mol-ecule aggregates via N-H⋯O hydrogen bonds, which are assembled into a two-dimensional array parallel to (011) via C-H⋯π and π-π inter-actions [ring centroid-centroid distance = 3.8344 (9) Å].

摘要

标题化合物C(13)H(19)N(3)OS的不对称单元由两个独立分子组成,连接硫脲和末端苯环的残基构象不同,这体现在C(m)-C(m)-C(a)-C(a)扭转角上[分别为78.03 (16)°和 -93.64 (16)°;m = 亚甲基,a = 芳基]。硫脲残基与苯环之间形成的二面角[84.40 (4)°和88.28 (5)°]表明几乎呈正交关系。在每个硫脲残基中,N-H氢原子呈反式,末端N-H氢原子与亚胺-N原子形成分子内N-H⋯N氢键。在每种情况下,亚胺C=N双键的构象[1.2812 (17) Å和1.2801 (17) Å]为E型。在晶体中,分子通过N-H⋯S氢键相连,并通过N-H⋯O氢键连接成四个分子聚集体,这些聚集体通过C-H⋯π和π-π相互作用组装成平行于(011)的二维阵列[环心-环心距离 = 3.8344 (9) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6803/3344575/e3f81607a592/e-68-o1461-fig1.jpg

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