Crystal Structure of 4-[Benzylideneamino]-3-thiophen-2-yl-methyl-4,5-dihydro-1H-[1,2,4]triazole-5-one~1

H. Tanak

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Crystal Structure of 4-[Benzylideneamino]-3-thiophen-2-yl-methyl-4,5-dihydro-1H-[1,2,4]triazole-5-one~1

机译：4- [苄叉基氨基] -3-噻吩-2-基-甲基-4,5-二氢-1H- [1,2,4]三唑-5-one〜1的晶体结构

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The crystal structure of the title compound C_(14)H_(12)N_4OS was determined by the X-ray dif-fraction method. The compound crystallizes in the triclinic space group pl with Z = 2. The molecule is not planar: the dihedral angle between the triazole and thiophene rings is 73.98(2)°, and that between the triazole and benzene rings is 4.05(2)°. The thiophene ring is disordered over two positions, which are approximately parallel and oppositely oriented. The major component refined to a site-occupancy fac-tor of 0.573(3). An intramolecular C-H···O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked together by two pairs of N-H···O interactions (to the same O atom as acceptor), forming inversion dimers. The crystal packing is also stabilized by π-π interactions [centroid-centroid distance is 3.978 ?].

机译：通过X射线衍射法确定标题化合物C_（14）H_（12）N_4OS的晶体结构。该化合物在Z = 2的三斜空间群pl中结晶。该分子不是平面的：三唑与噻吩环之间的二面角为73.98（2）°，三唑与苯环之间的二面角为4.05（2）° 。噻吩环在两个大致平行且方向相反的位置无序。主成分改进为站点占用率0.573（3）。分子内C-H··O氢键产生S（6）环基序。在晶体中，分子通过两对N-H···O相互作用（与受体位于相同的O原子）连接在一起，形成反转二聚体。晶体堆积也通过π-π相互作用[质心-质心距离为3.978Ω]而稳定。

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《Crystallography reports》 |2013年第7期|共4页
作者
H. Tanak;
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正文语种 eng
中图分类晶体学;
关键词
Crystal; Structure; compound;

机译：晶体;结构;化合物;

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1. Crystal Structure of 4-[Benzylideneamino]-3-thiophen-2-yl-methyl-4,5-dihydro-1H-[1,2,4]triazole-5-one~1 [J] . H. Tanak Crystallography reports . 2013,第7期

机译：4- [苄叉基氨基] -3-噻吩-2-基-甲基-4,5-二氢-1H- [1,2,4]三唑-5-one〜1的晶体结构
2. Crystal structure of (E)-2-(4-(dimethylamino)benzylideneamino)phenol— 4-(dimethylamino)benzaldehyde (1:1), C_(15)H_(16)N_2O · C_9H_11NO [J] . Chen Y, Liu CB, Yan LS, Zeitschrift fur Kristallographie. New crystal structures . 2011,第2期

机译：（E）-2-（4-（二甲基氨基）亚苄基氨基）苯酚-（4-二甲基氨基）苯甲醛（1：1），C_（15）H_（16）N_2O·C_9H_11NO的晶体结构
3. Synthesis and crystal structure of the dinuclear cyclopalladated compounds of methyl (E)-4-(benzylideneamino)benzoate with acetato and chlorido bridge ligands: Study of their splitting reactions with pyridine [J] . Albert Joan, Bosque Ramon, DAndrea Lucia, Journal of Organometallic Chemistry . 2016,第Null期

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4. Reaction Dynamics of 1,2,4,-triazole-5-one Nitration Using In Situ FTIR React-IR System [C] . AK MANDAL, GM KUNJIR, J SINGH, Beijing Institute of Technology;China Ordnance Society;International autumn seminar on propellants, explosives and pyrotechnics;Hubei Institute of Aerospace Chemotechnology . 2015

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Crystal Structure of 4-[Benzylideneamino]-3-thiophen-2-yl-methyl-4,5-dihydro-1H-[1,2,4]triazole-5-one~1

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