4-(2,4-二氟苯基)-6-甲基-1-苯基-2-硫代-1,2,3,4-四氢嘧啶-5-羧酸乙酯
Ethyl 4-(2,4-difluoro-phen-yl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.
作者信息
Fun Hoong-Kun, Jebas Samuel Robinson, Babu M, Kalluraya B
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2009 Apr 8;65(Pt 5):o981-2. doi: 10.1107/S160053680901232X.
The asymmetric unit of the title compound, C(20)H(18)F(2)N(2)O(2)S, contains four independent mol-ecules, two of which are paired into a dimer by way of two N-H⋯S hydrogen bonds. The other two independent mol-ecules are paired into two centrosymmetric dimers via pairs of inter-molecular N-H⋯S hydrogen bonds. In one mol-ecule, the carboxyl-ate O atoms, methyl-ene and methyl groups attached to the benzene ring are disordered between two positions in a 0.908 (3):0.092 (3) ratio. In two of the independent mol-ecules, the F and H atoms of the diflourophenyl ring are flip-flop disordered (i.e. by 180° about the C-C bond axis linking the ring to the rest of the molecule) in a 3:2 ratio. The crystal packing is stabilized by weak inter-molecular C-H⋯O hydrogen bonds.
标题化合物C₂₀H₁₈F₂N₂O₂S的不对称单元包含四个独立分子，其中两个通过两个N-H⋯S氢键配对形成二聚体。另外两个独立分子通过分子间N-H⋯S氢键对形成两个中心对称二聚体。在一个分子中，羧酸根O原子、连接苯环的亚甲基和甲基在两个位置之间无序排列，比例为0.908 (3):0.092 (3)。在两个独立分子中，二氟苯环的F和H原子以3:2的比例呈翻转无序（即围绕连接环与分子其余部分的C-C键轴旋转180°）。晶体堆积通过弱分子间C-H⋯O氢键得以稳定。
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