非甾体抗炎药（NSAID）托美丁钠的晶体结构。
Crystal structure of the non-steroidal anti-inflammatory drug (NSAID) tolmetin sodium.
作者信息
Konovalova Irina S, Kovalenko Sergiy M, Kravchenko Dmitry V, Chuev Vladimir P
机构信息
SSI Institute for Single Crystals of the National Academy of Sciences of Ukraine, 61001, Kharkov, Ukraine.
V.N. Karazin Kharkiv National University, 4 Svobody Aq., Kharkiv, 61077, Ukraine.
出版信息
Acta Crystallogr E Crystallogr Commun. 2021 Jan 19;77(Pt 2):134-137. doi: 10.1107/S2056989021000414. eCollection 2021 Feb 1.
The asymmetric unit of the title compound, sodium 2-[1-methyl-5-(4-methyl-benzo-yl)-1-pyrrol-2-yl]acetate dihydrate, Na·CHNO ·2HO, contains two sodium cations, two organic anions ( and ) and two water mol-ecules. The coordination geometry around the sodium cations corresponds to a distorted octa-hedron. Each pair of sodium cations (- or -) is chelated by two bridging anions coordinated by the O atoms of the deprotonated carb-oxy-lic groups, and each sodium atom is coordinated by an O atom of a third anion, which connects pairs of sodium atoms, and a water mol-ecule. As a result, a two-dimensional polymer is formed in the crystal. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyze the inter-molecular contacts present in the crystal.
标题化合物二水合2-[1-甲基-5-(4-甲基苯甲酰基)-1-吡咯-2-基]乙酸钠（Na·C₁₃H₁₂NO₂·2H₂O）的不对称单元包含两个钠离子、两个有机阴离子（ 和 ）以及两个水分子。钠离子周围的配位几何形状为扭曲的八面体。每对钠离子（-或-）被两个由去质子化羧基的O原子配位的桥连阴离子螯合，并且每个钠原子由连接钠原子对的第三个阴离子的一个O原子和一个水分子配位。结果，在晶体中形成了二维聚合物。使用 Hirshfeld 表面分析和二维指纹图谱来分析晶体中存在的分子间相互作用。
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