Crystal structure of bis(2-butyl-4-chloro-imidazole)-5-iminoethane

Yathirajan HS; Raju CR; Rai KML; Jailakshmi K; Nagaraja P; Palani K; Ponnuswamy MN; Nethaji M

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Crystal structure of bis(2-butyl-4-chloro-imidazole)-5-iminoethane

机译：双（2-丁基-4-氯咪唑）-5-亚氨基乙烷的晶体结构

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摘要

The title compound (C18H26N6Cl2) crystallizes in monoclinic space group P2(1)/c with a = 14.867(4) angstrom, b = 7.758(2) angstrom, c = 9.671(3) angstrom, beta = 108.78(1)degrees, V = 1056.0(5) angstrom(3), Z = 2, D-cal = 1.250 Mg/m(3) at T = 293 K. The structure was solved by direct methods and refined by full-matrix least-squares procedures to final R = 0.0650 and wR = 0.1719 using 2493 reflections. The imidazole ring is planar and the n-butyl chain adopts an extended conformation. The molecules in the crystal are stabilized by N-H center dot center dot center dot N type of intermolecular hydrogen bondings in addition to van der Waals forces.

机译：标题化合物（C18H26N6Cl2）在单斜空间群P2（1）/ c中结晶，其a = 14.867（4）埃，b = 7.758（2）埃，c = 9.671（3）埃，beta = 108.78（1）度， V = 1056.0（5）埃（3），Z = 2，D-cal = 1.250 Mg / m（3），在T = 293 K时。通过直接方法解析结构，并通过全矩阵最小二乘法将其精炼为使用2493次反射，最终R = 0.0650和wR = 0.1719。咪唑环是平面的，正丁基链具有延长的构象。除了范德华力之外，晶体中的分子还通过N-H中心点中心点中心点N型分子间氢键稳定。

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来源
《Journal of chemical crystallography》 |2005年第3期|共5页
作者
Yathirajan HS; Raju CR; Rai KML; Jailakshmi K; Nagaraja P; Palani K; Ponnuswamy MN; Nethaji M;
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正文语种 eng
中图分类晶体学;
关键词
imidazole; crystal structure; conformation; hydrogen bonding;

机译：咪唑;晶体结构;构象;氢键;

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Crystal structure of bis(2-butyl-4-chloro-imidazole)-5-iminoethane

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