Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxo­propyl­idene)-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-2-one

Chkirate K.; Sebbar N.K.; Hkelek T.; Krishnan D.; Mague J.T.; Essassi E.M.

首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

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Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

机译：（4Z）-1-丁基-4-（2-氧代亚丙基）-2,3,4,5-四氢-1H-1,5-苯并二氮杂-2--2-的晶体结构和希尔希菲尔德表面分析

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The asymmetric unit of the title compound, C16H20N2O2, consists of two independent molecules differing slightly in the conformations of the seven-membered rings and the butyl substituents, where the benzene rings are oriented at a dihedral angle of 34.56 (3)°. In the crystal, pairwise intermolecular C—H⋯O and complementary intramolecular C—H⋯O hydrogen bonds form twisted strips extending parallel to (012). These strips are connected into layers parallel to (111) by additional intermolecular C—H⋯O hydrogen bonds. The layers are further joined by C—H⋯π interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (65.5%), H⋯C/C⋯H (16.0%) and H⋯O/O⋯H (15.8%) interactions.

机译：标题化合物C16H20N2O2的不对称单元由两个独立的分子组成，这些分子的七元环和丁基取代基的构型略有不同，其中苯环的二面角为34.56°（3）°。在晶体中，成对的分子间CHOH和互补的分子内CHOH氢键形成平行于（012）延伸的扭曲条。这些条带通过额外的分子间CHH = O氢键连接成与（111）平行的层。这些层通过CH-π相互作用进一步结合。晶体结构的Hirshfeld表面分析表明，对于晶体堆积最重要的贡献来自H⋯H（65.5％），H⋯C / C⋯H（16.0％）和H⋯O / O⋯H（15.8％））的互动。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2018年第11期|共5页
作者
Chkirate K.; Sebbar N.K.; Hkelek T.; Krishnan D.; Mague J.T.; Essassi E.M.;
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中图分类晶体学;
关键词
CRYSTAL STRUCTUREBENZODIAZEPINEHYDROGEN BONDPI-STACKINGHIRSHFELD SURFACE;

机译：晶体结构苯并二氮杂双氢键[PI]-突触铁氟龙表面;

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机译：（4Z）-1-丁基-4-（2-氧丙基）-2,3,4,5-四氢-1H-1,5-苯并二氮嘧啶-2-一体（4Z）-1-丁基-4-（2-氧丙基）表面分析和Hirshfeld表面分析

Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxo­propyl­idene)-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-2-one

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Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one