2-[5-(2,3-Di-meth-oxy-naphthalen-1-yl)-4,5-di-hydro-1H-pyrazol-3-yl]-3-meth-oxy-phenol-3-meth-oxy-naphthalen-1-yl)-4,
1Department of Applied Chemistry, Dongduk Women's University, Seoul 136-714, Republic of Korea.
IUCrData
|September 11, 2023
概括
这项研究详细介绍了pyrazoline化合物 (C22H22N2O4) 的晶体结构. 研究人员分析了其近平面的酸环,二面角和键相互作用,揭示了晶格中的特定分子排列.
科学领域:
- 晶体学 晶体学是指结晶学.
- 有机化学 有机化学
- 超分子化学 超分子化学
背景情况:
- 皮拉衍生物是药物化学和材料科学中的重要支架.
- 了解有机化合物的三维结构对于预测其特性和反应性至关重要.
- 键在分子识别和晶体工程中起着重要作用.
研究的目的:
- 为了确定标题化合物的晶体结构,C22H22N2O4.4.
- 分析Pyrazoline环及其替代物的几何和形状.
- 为了研究晶格内部的分子间相互作用,包括键.
主要方法:
- 用单晶X射线衍射得到了晶体结构.
- 对键长度,键角和二面角进行了分析.
- 识别和分析分子内和分子间的键及其拓描述符.
主要成果:
- 中央的酸环几乎是平面的 (r.m.s. 的偏差 = 0.025 Å).
- 在pyrazoline环和悬挂芳香系统 (和纳烯) 之间观察到显著的二面角.
- 一个分子内O-HN键形成一个S(6) 环,而分子间N-HN和C-HO键导致 [100] 链的形成.
结论:
- 已经阐明了C22H22N2O4的晶体结构.
- 该化合物由于硬体和电子因素而表现出特定的形状偏好.
- 结网决定了固态中的包装安排,突出了晶体工程的原理.
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