<br>5-氟胞嘧啶-尿素 (2/1)、5-氟胞嘧啶-5-氟胞嘧啶 3,5-二硝基水杨酸盐-水 (2/1/1) 和 2-氨基-4-氯-6-甲基嘧啶-中的氢键相互作用6-氯烟酸(1/1),Acta Crystallographica Section C

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5-氟胞嘧啶-尿素 (2/1)、5-氟胞嘧啶-5-氟胞嘧啶 3,5-二硝基水杨酸盐-水 (2/1/1) 和 2-氨基-4-氯-6-甲基嘧啶-中的氢键相互作用6-氯烟酸(1/1)
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2024-01-26 , DOI: 10.1107/s2053229624000615
Marimuthu Sangavi ₁ , Narayanasamy Kumaraguru ₁ , Ray J Butcher ₂ , Colin D McMillen ₃

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三种新化合物，即5-氟胞嘧啶-尿素(2/1)、2C ₄ H ₄ FN ₃ O·CH ₄ N ₂ O,(I)、5-氟胞嘧啶-5-氟胞嘧啶3,5-二硝基水杨酸-水( 2/1/1)、2C ₄ H ₄ FN ₃ O·C ₄ H ₅ FN ₃ O ⁺ ·C ₇ H ₂ N ₂ O ₇ ⁻ ·H ₂ O、(II)、2-氨基-4-氯合成了-6-甲基嘧啶-6-氯烟酸(1/1)，C ₆ H ₄ ClNO ₂ ·C ₅ H ₆ ClN ₃ ，(III)，并通过单晶X射线衍射进行了表征。在化合物 (I) 中，5-氟胞嘧啶 (5FC) 分子A和B形成两种不同的同合子 [ R ₂ ² (8) 环基序]，一种通过N—H…O 氢键形成，另一种通过N—H…N 形成氢键。除了这种相互作用之外，稠合环基序序列 [ R ₂ ¹ (6)、 R ₃ ³ (8)、 R ₂ ² (8)、 R ₄ ³ (10) 和R ₂ ² (8)] 是形成，产生超分子梯状氢键图案。在化合物 (II) 中，5FC 和 5-氟胞嘧啶通过三氢键连接，产生两个稠合环基序 [ R ₂ ² (8)]。中性 5FC 和质子化的 5-氟胞嘧啶阳离子通过N—H…O 和 N—H…N 氢键形成二聚体合成子 [ R ₂ ² (8) 环基序]。在二聚体合成子的两侧，中性 5FC、5-氟胞嘧啶阳离子、3,5-二硝基水杨酸阴离子和水分子通过 N—H…O、N—H…N、N—H…O W和 O 形成氢键W —H W …O 氢键，形成大环基序[ R ₁₀ ¹⁰ (56)]，形成三维超分子网络。在化合物(III)中，2-氨基-4-氯-6-甲基嘧啶(ACP)通过NH…O和OH…O氢键与6-氯烟酸的羧酸基团相互作用，生成R ₂ ² (8) 主环图案。此外，ACP分子通过NH…N氢键形成碱基对。主要基序和碱基对结合形成四聚体单元，并通过 Cl…Cl 相互作用进一步连接。除了这种氢键相互作用外，化合物（I）和（III）还通过π-π堆积相互作用进一步富集。

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Hydrogen-bonding interactions in 5-fluorocytosine–urea (2/1), 5-fluorocytosine–5-fluorocytosinium 3,5-dinitrosalicylate–water (2/1/1) and 2-amino-4-chloro-6-methylpyrimidine–6-chloronicotinic acid (1/1)

Three new compounds, namely, 5-fluorocytosine–urea (2/1), 2C₄H₄FN₃O·CH₄N₂O, (I), 5-fluorocytosine–5-fluorocytosinium 3,5-dinitrosalicylate–water (2/1/1), 2C₄H₄FN₃O·C₄H₅FN₃O⁺·C₇H₂N₂O₇⁻·H₂O, (II), and 2-amino-4-chloro-6-methylpyrimidine–6-chloronicotinic acid (1/1), C₆H₄ClNO₂·C₅H₆ClN₃, (III), have been synthesized and characterized by single-crystal X-ray diffraction. In compound (I), 5-fluorocytosine (5FC) molecules A and B form two different homosynthons [R₂²(8) ring motif], one formed via N—H…O hydrogen bonds and the second via N—H…N hydrogen bonds. In addition to this interaction, a sequence of fused-ring motifs [R₂¹(6), R₃³(8), R₂²(8), R₄³(10) and R₂²(8)] are formed, generating a supramolecular ladder-like hydrogen-bonded pattern. In compound (II), 5FC and 5-fluorocytosinium are linked by triple hydrogen bonds, generating two fused-ring motifs [R₂²(8)]. The neutral 5FC and protonated 5-fluorocytosinum cation form a dimeric synthon [R₂²(8) ring motif] via N—H…O and N—H…N hydrogen bonds. On either side of the dimeric synthon, the neutral 5FC, 5-fluorocytosinium cation, 3,5-dinitrosalicylate anion and water molecule are hydrogen bonded through N—H…O, N—H…N, N—H…OW and OW—HW…O hydrogen bonds, forming a large ring motif [R₁₀¹⁰(56)], leading to a three-dimensional supramolecular network. In compound (III), 2-amino-4-chloro-6-methylpyrimidine (ACP) interacts with the carboxylic acid group of 6-chloronicotinic acid via N—H…O and O—H…O hydrogen bonds, generating an R₂²(8) primary ring motif. Furthermore, the ACP molecules form a base pair via N—H…N hydrogen bonds. The primary motif and base pair combine to form tetrameric units, which are further connected by Cl…Cl interactions. In addition to this hydrogen-bonding interaction, compounds (I) and (III) are further enriched by π–π stacking interactions.

更新日期：2024-01-26

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