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N'-[(E)-4-溴-亚苄基]-2-(4-异丁基-苯基)丙酰肼

N'-[(E)-4-Bromo-benzyl-idene]-2-(4-isobutyl-phen-yl)propanohydrazide.

作者信息

Fun Hoong-Kun, Quah Ching Kheng, Sujith K V, Kalluraya B

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 May 7;65(Pt 6):o1184-5. doi: 10.1107/S1600536809015542.

DOI:10.1107/S1600536809015542
PMID:21583058
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2969560/
Abstract

The asymmetric unit of the title compound, C(20)H(23)BrN(2)O, contains two independent mol-ecules (A and B), in which the orientations of the 4-isobutyl-phenyl units are different. The dihedral angle between the two benzene rings is 88.45 (8)° in mol-ecule A and 89.87 (8)° in mol-ecule B. Mol-ecules A and B are linked by a C-H⋯N hydrogen bond. In the crystal, mol-ecules are linked into chains running along the a axis by inter-molcular N-H⋯O and C-H⋯O hydrogen bonds. The crystal structure is further stabilized by C-H⋯π inter-actions. The presence of pseudosymmetry in the structure suggests the higher symmetry space group Pbca. However, attempts to refine the structure in this space group resulted in a disorder model with high R (0.097) and wR (0.257) values. The crystal studied was an inversion twin with a 0.595 (4):0.405 (4) domain ratio.

摘要

标题化合物C(20)H(23)BrN(2)O的不对称单元包含两个独立的分子（A和B），其中4-异丁基苯基单元的取向不同。分子A中两个苯环之间的二面角为88.45 (8)°，分子B中为89.87 (8)°。分子A和B通过C-H⋯N氢键相连。在晶体中，分子通过分子间的N-H⋯O和C-H⋯O氢键连接成沿a轴延伸的链。晶体结构通过C-H⋯π相互作用进一步稳定。结构中假对称的存在表明更高对称性的空间群Pbca。然而，尝试在该空间群中精修结构得到了一个具有高R（0.097）和wR（0.257）值的无序模型。所研究的晶体是一个倒易孪晶，畴比为0.595 (4):0.405 (4)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c89/2969560/a4591f6ca86e/e-65-o1184-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c89/2969560/eb5613000d8c/e-65-o1184-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c89/2969560/a4591f6ca86e/e-65-o1184-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c89/2969560/eb5613000d8c/e-65-o1184-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c89/2969560/a4591f6ca86e/e-65-o1184-fig2.jpg

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