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首页> 外文期刊>Journal of chemical crystallography >Synthesis and X-ray structure analysis of benzoic acid [1-(6-methyl-2,4-dioxo-3,4-dihydro-2H-pyran-3-yl)eth-(E)-ylidene]-hydrazide with a water molecule (C15H14N2O4 center dot H2O)
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Synthesis and X-ray structure analysis of benzoic acid [1-(6-methyl-2,4-dioxo-3,4-dihydro-2H-pyran-3-yl)eth-(E)-ylidene]-hydrazide with a water molecule (C15H14N2O4 center dot H2O)

机译：苯甲酸[1-（6-甲基-2,4-二氧代-3,4-二氢-2H-吡喃-3-基）乙基-（E）-亚烷基]-酰肼的合成及X射线结构分析水分子（C15H14N2O4中心点H2O）

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摘要

The crystal structure of the title compound has been determined by X-ray diffraction methods. It crystallizes in the monoclinic space group P2(1) with cell parameters a = 7.097( 1) angstrom, b = 19.257( 1) angstrom, c = 10.893( 1) angstrom, = 106.17( 2)., V = 1429.8( 3) angstrom(3) and Z = 4. The final reliability index is 0.059 for 2419 observed reflections. The molecule comprises of two six-membered rings which are abridged together through a network of C-N, N-N and C-N bonds. There are three keto functional groups and two methyl groups at various locations of the molecule. The C9 atom of methyl group and O2 of the keto group are deviated significantly from the mean plane of the molecule. Both the six-membered rings are planar and it is evident from the magnitude of their exocyclic torsion angles. The molecular structure is stabilized by few intra and intermolecular hydrogen bonds.
机译：标题化合物的晶体结构已经通过X射线衍射法确定。它在单斜空间群P2（1）/ n中结晶，单元参数为a = 7.097（1）埃，b = 19.257（1）埃，c = 10.893（1）埃，= 106.17（2）。，V = 1429.8 （3）埃（3）和Z =4。对于2419个观察到的反射，最终可靠性指标为0.059。该分子由两个六元环组成，它们通过C-N，N-N和C-N键的网络桥连在一起。在分子的不同位置有三个酮基官能团和两个甲基基团。甲基的C9原子和酮基的O2显着偏离分子的平均平面。六元环都是平面的，从其环外扭转角的大小可以看出。分子结构几乎没有分子内和分子间氢键。

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