...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >3-{(E)-[4-(4-Hy-droxy-3-meth-oxy-phen-yl)butan-2-yl-idene]amino}-1-phenyl-urea: crystal structure and Hirshfeld surface analysis
【24h】

3-{(E)-[4-(4-Hy-droxy-3-meth-oxy-phen-yl)butan-2-yl-idene]amino}-1-phenyl-urea: crystal structure and Hirshfeld surface analysis

机译：3-{（E）-[4-（4-Hy-droxy-3-meth-oxy-phen-yl）butan-2-yl-idene] amino} -1-phenyl-urea：晶体结构和Hirshfeld表面分析

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Two independent mol-ecules (A and B) comprise the asymmetric unit of the title compound, C18H21N3O3. The urea moiety is disubstituted with one amine being linked to a phenyl ring, which is twisted out of the plane of the CN2O urea core [dihedral angles = 25.57?(11) (A) and 29.13?(10)° (B)]. The second amine is connected to an imine (E conformation), which is linked in turn to an ethane bridge that links a disubstituted benzene ring. Intra-molecular amine-N—H?N(imine) and hydroxyl-O—H?O(meth-oxy) hydrogen bonds close S(5) loops in each case. The mol-ecules have twisted conformations with the dihedral angles between the outer rings being 38.64?(81) (A) and 48.55?(7)° (B). In the crystal, amide-N—H?O(amide) hydrogen bonds link the mol-ecules A and B via an eight-membered {?HNCO}2 synthon. Further associations between mol-ecules, leading to supra-molecular layers in the ac plane, are hydrogen bonds of the type hydroxyl-O—H?N(imine) and phenyl-amine-N—H?O(meth-oxy). Connections between layers, leading to a three-dimensional architecture, comprise benzene-C—H?O(hy-droxy) inter-actions. A detailed analysis of the calculated Hirshfeld surfaces shows mol-ecules A and B participate in very similar inter-molecular inter-actions and that any variations relate to conformational differences between the mol-ecules.
机译：两个独立的分子（A和B）组成标题化合物C18H21N3O3的不对称单元。尿素部分被一个胺连接到苯环上而被二取代，该苯环被扭曲出CN2O尿素核的平面[二面角= 25.57°（11）（A）和29.13°（10）°（B）] 。第二种胺与亚胺（E构象）相连，该亚胺又与连接双取代苯环的乙烷桥相连。分子内胺-NH-N（亚胺）和羟基-OH-O（甲氧基）氢键在每种情况下均会闭合S（5）环。分子具有扭曲的构象，外环之间的二面角为38.64°（81）（A）和48.55°（7）°（B）。在晶体中，酰胺-NH-O（酰胺）氢键通过八元{？HNCO} 2合成子连接分子-分子A和分子B。分子-分子之间的进一步缔合，导致在ac平面上形成超分子层，是羟基-OH-N（亚胺）和苯胺-NH-O（甲基-氧）类型的氢键。层之间的连接导致三维结构，包括苯-CH 2 O（羟基）相互作用。对计算的Hirshfeld表面的详细分析显示，分子A和分子B参与非常相似的分子间相互作用，并且任何变化都与分子间的构象差异有关。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号