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首页> 外文期刊>Journal of chemical crystallography >An X-ray crystallographic study of N-methyl-3-nitro-4- (nitromethyl)-4H- chromen-2-amine
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An X-ray crystallographic study of N-methyl-3-nitro-4- (nitromethyl)-4H- chromen-2-amine

机译：N-甲基-3-硝基-4-（硝基甲基）-4H-铬-2-胺的X射线晶体学研究

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摘要

4H-chromenes are among the essential groups of biologically important compounds used as synthetic ligands for drug designing and discovery process. In this study, we have presented the single-crystal structure analysis of racemic 4H-chromene derivative namely N-methyl-3-nitro-4-(nitromethyl)-4H-chromen-2- amine. The optical rotation measurement data is supporting that the title compound is racemic in nature. The compound was crystallized in monoclinic crystal system in the non-centrosymmetric space group P21 with unit cell parameters a = 5.1041 (3), b = 7.7519 (4), c = 14.7974 (8), α = 90°, β = 97.088 (5)° and γ = 90°. The nitro group of title compound is disordered over two orientations (N3A/O4A/ O5A & N3B/O4B/O5B) with the refined site-occupancy ratio of 0.626(6)/0.374(6). The structure was solved by direct methods using the program SHELXS-97 and refined by SHELXL-97 with the full-matrix least square procedure to a final R-value of 0.0429 and Goodness of Fit (GooF) of 0.982. The molecules in the unit cell are stabilized by N-H?O and C-H?O types of hydrogen bonds. The intermolecular hydrogen bonds are forming C (6) motifs, which is observed to contribute the crystal packing stability. Moreover, the intramolecular hydrogen bonds are forming S (6) motif essential to stabilize the molecular structure of title compound.
机译：4H-色酮是生物学上重要的化合物的基本组之一，这些化合物可用作药物设计和发现过程的合成配体。在这项研究中，我们已经提出了外消旋4H-亚甲基衍生物即N-甲基-3-硝基-4-（硝基甲基）-4H-亚甲基-2-胺的单晶结构分析。旋光度测量数据支持标题化合物本质上是外消旋的。该化合物在非中心对称空间群P21中的单斜晶系统中结晶，晶胞参数a = 5.1041（3），b = 7.7519（4），c = 14.7974（8），α= 90°，β= 97.088（ 5）°，γ= 90°。标题化合物的硝基在两个方向（N3A / O4A / O5A和N3B / O4B / O5B）上无序，精制位点占有率为0.626（6）/0.374（6）。使用程序SHELXS-97通过直接方法解析结构，并通过SHELXL-97使用全矩阵最小二乘法将其精炼为最终R值0.0429和拟合优度（GooF）为0.982。晶胞中的分子由N-H2O和C-H2O型氢键稳定。分子间氢键形成C（6）图案，观察到这有助于晶体堆积稳定性。此外，分子内氢键正在形成稳定标题化合物分子结构必不可少的S（6）基序。

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