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6-氯-5-异丙基嘧啶-2,4(1H,3H)-二酮的晶体结构

Crystal structure of 6-chloro-5-iso-propyl-pyrimidine-2,4(1H,3H)-dione.

作者信息

Haress Nadia G, Ghabbour Hazem A, El-Emam Ali A, Chidan Kumar C S, Fun Hoong-Kun

机构信息

Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, PO Box 2457, Riaydh 11451, Saudi Arabia.

Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, PO Box 2457, Riaydh 11451, Saudi Arabia ; King Abdullah Institute for Nanotechnology (KAIN), King Saud University, Riyadh 11451, Saudi Arabia.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Oct 4;70(Pt 11):o1144-5. doi: 10.1107/S1600536814021382. eCollection 2014 Nov 1.

Abstract

In the mol-ecule of the title compound, C7H9ClN2O2, the conformation is determined by intra-molecular C-H⋯O and C-H⋯Cl hydrogen bonds, which generate S(6) and S(5) ring motifs. The isopropyl group is almost perpendicular to the pyrimidine ring with torsion angles of -70.8 (3) and 56.0 (3)°. In the crystal, two inversion-related mol-ecules are linked via a pair of N-H⋯O hydrogen bonds into R 2 (2)(8) dimers; these dimers are connected into chains extending along the bc plane via an additional N-H⋯O hydrogen bond and weaker C-H⋯O hydrogen bonds. The crystal structure is further stabilized by a weak π-π inter-action [3.6465 (10) Å] between adjacent pyrimidine-dione rings arranged in a head-to-tail fashion, producing a three-dimensional network.

摘要

在标题化合物C₇H₉ClN₂O₂的分子中,其构象由分子内的C—H⋯O和C—H⋯Cl氢键决定,这些氢键形成了S(6)和S(5)环基序。异丙基与嘧啶环几乎垂直,扭转角为-70.8 (3)°和56.0 (3)°。在晶体中,两个通过倒反相关的分子通过一对N—H⋯O氢键连接成R 2 (2)(8)二聚体;这些二聚体通过另外的N—H⋯O氢键和较弱的C—H⋯O氢键连接成沿bc平面延伸的链。晶体结构通过相邻嘧啶二酮环以头对头方式排列之间的弱π-π相互作用[3.6465 (10) Å]进一步稳定,形成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/838e/4257309/dc748389e4a0/e-70-o1144-fig1.jpg

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