Suppr超能文献

(-)-(,)-3-(1,3-苯并二氧杂环戊烯-5-基)-5-[(4,5)-5-羟甲基-2,2-二甲基-1,3-二氧戊环-4-基]-, -二甲基-4-戊烯酰胺的晶体结构

Crystal structure of (-)-(,)-3-(1,3-benzodioxol-5-yl)-5-[(4,5)-5-hy-droxy-methyl-2,2-dimethyl-1,3-dioxolan-4-yl]-,-di-methyl-pent-4-enamide.

作者信息

Oishi Takeshi, Ishii Koki, Ishibashi Mizuki, Sato Takaaki, Chida Noritaka

机构信息

School of Medicine, Keio University, Hiyoshi 4-1-1, Kohoku-ku, Yokohama 223-8521, Japan.

Department of Applied Chemistry, Faculty of Science and Technology, Keio University, Hiyoshi 3-14-1, Kohoku-ku, Yokohama 223-8522, Japan.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 May 18;74(Pt 6):825-828. doi: 10.1107/S2056989018007132. eCollection 2018 Jun 1.

Abstract

In the title compound, CHNO, the amide moiety is essentially planar, with a maximum deviation of 0.073 (3) Å, and one of the -methyl groups shows rotational disorder. The five-membered 1,3-dioxolane ring adopts an envelope form, with the C atom bonded to the olefin side chain as the flap, which deviates from the mean plane through the other four atoms by 0.564 (7) Å. The 1,3-dioxole ring fused to the benzene ring adopts a flattened envelope form, with the C atom between the two O atoms as the flap, which deviates from the mean plane through the other four atoms by 0.215 (7) Å. The C-C=C-C olefin moiety is essentially planar and makes a dihedral angle of 87.1 (3)° with the benzene ring. An intra-molecular O-H⋯O hydrogen bond supports the mol-ecular conformation, enclosing an (11) graph-set motif. In the crystal, inter-molecular C-H⋯O hydrogen bonding links the mol-ecules into a tape running along the axis. Furthermore, other weak C-H⋯O hydrogen bonds and a C-H⋯π inter-action connect the tapes into a sheet structure parallel to (100).

摘要

在标题化合物CHNO中,酰胺部分基本呈平面状,最大偏差为0.073(3)Å,其中一个甲基存在旋转无序。五元1,3 - 二氧戊环采用信封式构象,与烯烃侧链相连的C原子为翻盖,其偏离通过其他四个原子的平均平面0.564(7)Å。与苯环稠合的1,3 - 二氧杂环戊烯环采用扁平信封式构象,两个O原子之间的C原子为翻盖,其偏离通过其他四个原子的平均平面0.215(7)Å。C - C = C - C烯烃部分基本呈平面状,与苯环形成的二面角为87.1(3)°。分子内O - H⋯O氢键支持分子构象,形成(11)图集 motif。在晶体中,分子间C - H⋯O氢键将分子连接成沿 轴延伸的链。此外,其他弱C - H⋯O氢键和C - H⋯π相互作用将这些链连接成平行于(100)的片状结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3bc8/6002817/5b1f5646f75f/e-74-00825-fig1.jpg

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验