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苦味酸5-氟胞嘧啶盐的晶体结构与氢键模式

Crystal structure and hydrogen-bonding patterns in 5-fluoro-cytosinium picrate.

作者信息

Mohana Marimuthu, Thomas Muthiah Packianathan, McMillen Colin D

机构信息

School of Chemistry, Bharathidasan University, Tiruchirappalli 620 024, Tamil Nadu, India.

Department of Chemistry, Clemson University, 379 H.L. Hunter Laboratories, Clemson, SC 29634, USA.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Feb 14;73(Pt 3):361-364. doi: 10.1107/S205698901700216X. eCollection 2017 Mar 1.

DOI:10.1107/S205698901700216X
PMID:28316809
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5347054/
Abstract

In the crystal structure of the title compound, 5-fluoro-cytosinium picrate, CHFNO·CHNO, one N heteroatom of the 5-fluoro-cytosine (5FC) ring is protonated. The 5FC ring forms a dihedral angle of 19.97 (11)° with the ring of the picrate (PA) anion. In the crystal, the 5FC cation inter-acts with the PA anion through three-centre N-H⋯O hydrogen bonds, forming two conjoined rings having (6) and (6) motifs, and is extended by N-H⋯O hydrogen bonds and C-H⋯O inter-actions into a two-dimensional sheet structure lying parallel to (001). Also present in the crystal structure are weak C-F⋯π inter-actions.

摘要

在标题化合物5-氟胞嘧啶苦味酸盐（CHFNO·CHNO）的晶体结构中，5-氟胞嘧啶（5FC）环上的一个氮杂原子被质子化。5FC环与苦味酸盐（PA）阴离子的环形成的二面角为19.97 (11)°。在晶体中，5FC阳离子通过三中心N-H⋯O氢键与PA阴离子相互作用，形成两个具有(6)和(6) motif的相连环，并通过N-H⋯O氢键和C-H⋯O相互作用扩展为平行于(001)的二维片状结构。晶体结构中还存在弱C-F⋯π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e6d/5347054/0af57271b75d/e-73-00361-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e6d/5347054/ffa3f9f218c1/e-73-00361-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e6d/5347054/8218e4456605/e-73-00361-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e6d/5347054/0af57271b75d/e-73-00361-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e6d/5347054/ffa3f9f218c1/e-73-00361-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e6d/5347054/8218e4456605/e-73-00361-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e6d/5347054/0af57271b75d/e-73-00361-fig3.jpg

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