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4-{（Z）-2-[(E)-苄基亚甲基肼叉基]-3,6-二氢-2H-1,3,4-噻二嗪-5-基}-3-苯基-1,2,3-恶二唑-3-鎓-5-醇盐

4-{(Z)-2-[(E)-Benzyl-idenehydrazinyl-idene]-3,6-dihydro-2H-1,3,4-thia-diazin-5-yl}-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate.

作者信息

Fun Hoong-Kun, Quah Ching Kheng, Kalluraya Balakrishna

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Apr 1;67(Pt 4):o977-8. doi: 10.1107/S1600536811010609. Epub 2011 Mar 26.

DOI:10.1107/S1600536811010609
PMID:21754237
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3100016/
Abstract

The title compound, C(18)H(14)N(6)O(2)S, exists in trans and cis configurations with respect to the two acyclic C=N bonds [bond lengths = 1.2835 (9) and 1.3049 (9) Å]. The 3,6-dihydro-2H-1,3,4-thia-diazine ring adopts a half-boat conformation. The oxadiazol-3-ium ring makes dihedral angles of 53.70 (4) and 60.26 (4)° with the two phenyl rings. In the crystal, mol-ecules are linked via pairs of inter-molecular N-H⋯N hydrogen bonds, generating R(2) (2)(8) ring motifs, and are further linked via inter-molecular C-H⋯O and C-H⋯S hydrogen bonds into a three-dimensional network. The short inter-molecular distance between the oxadiazol-3-ium rings [3.4154 (4) Å] indicates the existence of a π-π inter-action.

摘要

标题化合物C(18)H(14)N(6)O(2)S相对于两个非环状C=N键存在反式和顺式构型[键长分别为1.2835 (9)和1.3049 (9) Å]。3,6-二氢-2H-1,3,4-噻二嗪环呈半船式构象。恶二唑-3-鎓环与两个苯环的二面角分别为53.70 (4)和60.26 (4)°。在晶体中，分子通过分子间N-H⋯N氢键对相连，形成R(2) (2)(8)环 motif，并通过分子间C-H⋯O和C-H⋯S氢键进一步连接成三维网络。恶二唑-3-鎓环之间的短分子间距离[3.4154 (4) Å]表明存在π-π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5667/3100016/af09855b8f32/e-67-0o977-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5667/3100016/298af1068c0f/e-67-0o977-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5667/3100016/af09855b8f32/e-67-0o977-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5667/3100016/298af1068c0f/e-67-0o977-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5667/3100016/af09855b8f32/e-67-0o977-fig2.jpg

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