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2-[5-(4-氟苯基)吡啶-3-基]-1-[3-(2-氧代吡咯烷-1-基)丙基]-1H-苯并咪唑-5-羧酸乙酯

Ethyl 2-[5-(4-fluoro-phen-yl)pyridin-3-yl]-1-[3-(2-oxopyrrolidin-1-yl)prop-yl]-1H-benzimidazole-5-carboxyl-ate.

作者信息

Yeong Keng Yoon, Ali Mohamed Ashraf, Choon Tan Soo, Rosli Mohd Mustaqim, Razak Ibrahim Abdul

机构信息

Institute for Research in Molecular Medicine, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Jun 8;69(Pt 7):o1013-4. doi: 10.1107/S1600536813014177. eCollection 2013.

Abstract

In the title compound, C28H27FN4O3·H2O, the benzimidazole ring system is essentially planar with a maximum deviation of 0.028 (1) Å. It makes dihedral angles of 47.59 (5) and 60.31 (5)°, respectively, with the pyridine and benzene rings, which make a dihedral angle of 22.58 (6)° with each other. The pyrrolidine ring shows an envelope conformation with one of the methyl-ene C atoms as the flap. In the crystal, the components are connected into a tape along the b-axis direction through O-H⋯O and O-H⋯N hydrogen bonds and a π-π inter-action between the pyridine and benzene rings [centroid-centroid distance of 3.685 (8) Å]. The tapes are further linked into layers parallel to the ab plane by C-H⋯O and C-H⋯F inter-actions.

摘要

在标题化合物C28H27FN4O3·H2O中,苯并咪唑环系基本呈平面状,最大偏差为0.028 (1) Å。它与吡啶环和苯环的二面角分别为47.59 (5)°和60.31 (5)°,吡啶环和苯环之间的二面角为22.58 (6)°。吡咯烷环呈信封式构象,其中一个亚甲基C原子为瓣。在晶体中,各组分通过O—H⋯O和O—H⋯N氢键以及吡啶环和苯环之间的π-π相互作用[质心间距为3.685 (8) Å]沿b轴方向连接成一条带。这些带通过C—H⋯O和C—H⋯F相互作用进一步连接成平行于ab平面的层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c7aa/3772454/4edb4c7f1e54/e-69-o1013-fig1.jpg

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