水合2-苯甲酰基苯甲酸的合成及其晶体结构

Synthesis and crystal structure of 2-benzoylbenzoic acid hydrate

水合2苯甲酰基苯甲酸的晶体结构中一个不对称单元包含1分子2苯甲酰基苯甲酸和1分子水,分子式为C14H10O3(H2O)。具体测定结果如下:该晶体属于三斜晶系,P-1空间群,a=0.775 1(2)nm,b=0.837 7(2)nm,c=1.003 7(2)nm,α=75.57(3)°,β=83.05(3)°,γ=86.08(3)°,Dc=1.296 g/cm3,Z=2,F(000)=256,μ=0.095 mm-1,最终偏差因子分别为R=0.054 5,wR=0.146 0。X射线衍射分析表明,分子之间通过相邻分子间形成的O—H…O氢键相连。水分子中的氧原子由于分子间的氢键作用,稳定性增加。

An asymmetric unit in the crystal structure of the title compound C14H10O3 （H2O） consists of one molecule of 2-benzoylbenzoic acid and one water molecule. The crystal belongs to triclinic, space group P-1 with a=0.7751（2）nm,b=0.8377（2）nm,c=1.0037（2）nm,α=75.57（3）°,β=83.05（3）°,γ=86.08（3）°,Dc=1.296g/cm^3,Z=2,F（000）：256,μ=0.095mm^-1 ,and the final deviation factor R =0. 054 5 and ωR = 0. 146 0. X-ray analysis reveals that molecules are linked by intermolecular O-H…O hydrogen bonds formed between the adjacent molecules. The O atoms in the water molecules are stabilized by intermolecular hydrogen bonds.