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Updated: Feb 10, 2026

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Microwave-Assisted Preparation of 1-Aryl-1H-pyrazole-5-amines
Published on: June 23, 2019
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2,2,2-Tri-fluoro-ethyl
Adriano Bof de Oliveira1, Adailton João Bortoluzzi2, Alex Fabiani Claro Flores1
1Escola de Química e Alimentos, Universidade Federal do Rio Grande, Campus Carreiros, 96203-900 Rio Grande-RS, Brazil.
IUCrData
|February 9, 2026
概括
这项研究详细介绍了三甲基化合物 (C7H7F3N2O2) 的晶体结构,揭示了其近平面几何和特定的分子间相互作用. 该分析强调了键和范德瓦尔斯力是其晶体包装的关键.
科学领域:
- 晶体学 晶体学是指结晶学.
- 化学物理 化学物理
背景情况:
- 了解分子结构和晶体包装对于材料科学和药物发现至关重要.
- 分子实体中的障碍可以显著影响散装性质.
研究的目的:
- 描述标题化合物 (C7H7F3N2O2) 的晶体结构.
- 分析分子间相互作用和晶体结合力.
- 为了研究混乱对分子构成的影响.
主要方法:
- 使用单晶X射线衍射来确定分子和晶体结构.
- 平方根平均值偏差 (r.m.s.d.) 的方法 分析用于评估平面性.
- 进行了赫什菲尔德表面分析,以量化分子间接触的贡献.
主要成果:
- 化合物C7H7F3N2O2表现出近平面性与一个r.m.s. 对于非和非原子,偏差为0.038 Å.
- 分子通过N-HN键形成[010]链,形成一个C11(3) 基因.
- 希尔什菲尔德表面分析显示了显著的HF/FH (31.2%),HH (15.9%),HO/OH (15.3%) 和HN/NH (10.1%) 相互作用.
结论:
- 晶体结构是通过结合和范德瓦尔斯力结合而稳定.
- 观察到的三甲基和甲基组的乱影响了整体分子排列.
- 希尔什菲尔德表面分析提供了对控制晶体包装的主导分子间力量的详细见解.
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