奥马达环素二水合物,C29H40N4O7·2H2O,来自X射线粉末衍射数据
James A Kaduk1, Nicholas C Boaz2, Stacy Gates-Rector1
1ICDD, 12 Campus Blvd., Newtown Square PA 19073-3273, USA.
概括
一种新的四氧化衍生物的晶体结构是使用同步X射线粉末衍射来确定的. 该化合物形成了一个3D框架,具有分子内和分子间的键和无序的水分子.
科学领域:
- 晶体学 晶体学是指结晶学.
- 化学结构的确定 化学结构的确定
- 材料科学是一种材料科学.
背景情况:
- 了解复杂有机分子中原子的精确三维排列对于预测它们的特性和潜在应用至关重要.
- 烯衍生物是一种具有多样化生物活性的化合物,需要详细的结构特征.
研究的目的:
- 为了阐明标题四二烯衍生物的晶体结构,{(4S,4aS,5aR,12aR)-4,7-bis-(di-methyl-amino) -9-[(2,2-di-methyl-propyl-amino) -meth-yl]-1,10,11,12a-tetra-hydroxy-3,12-dioxo-4a,5,5a,6-tetra-hydro-4H-tetra-cene-2-carb-oxamide dihydrate,C29H40N4O7·2H2O}.
- 为了研究分子间相互作用和固态中的包装.
主要方法:
- 同步光X射线粉末衍射数据的收集和精细化.
- 分析晶体学数据以确定空间组,单元细胞参数和原子位置.
- 识别和分析分子内和分子间的键网络.
主要成果:
- 该化合物结晶在R3空间组中,具有特定的单元细胞尺寸 (a = 24.34430(7) Å,c = 14.55212(4) Å,V = 7468.81(2) Å3).
- 通过分子内键和两个经典的N-HO分子间键,以及较弱的C-HO和C-HN相互作用,形成了一个三维框架.
- 该框架包含由无序的水分子占据的空隙,而-醇复合似乎是显著的,导致精确的分子结构的模两可.
结论:
- 晶体结构为这个复杂的四烯衍生物的固态组织提供了基本的见解.
- 存在空隙和混乱水的存在表明,可能存在宿主-客人化学反应或对材料特性的影响.
- 由于-乙醇复合的模两可,凸显了在晶体状态下分子的动态性质,需要进一步研究.
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