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3,6-二甲基-1-苯基-1H,4H-吡喃并[2,3-c]吡唑-4-酮

3,6-Dimethyl-1-phenyl-1H,4H-pyrano[2,3-c]pyrazol-4-one.

作者信息

Asiri Abdullah M, Faidallah Hassan M, Hameed Salem A, Ng Seik Weng, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o1120. doi: 10.1107/S1600536812011348. Epub 2012 Mar 21.

DOI:10.1107/S1600536812011348
PMID:22589975
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3344066/
Abstract

The title compound, C(14)H(12)N(2)O(2), is almost planar with an r.m.s. deviation for all non-H atoms of 0.038 Å. The observed planarity is rationalized in terms of a close intra-molecular C-H⋯O inter-action. Supra-molecular layers, two mol-ecules thick and with a step topology, are formed in the crystal packing via C-H⋯O contacts involving the carbonyl O atom, which accepts two such bonds, and π-π inter-actions between the components of the fused ring system and the phenyl ring of inversion-related mol-ecules [centroid-centroid distances = 3.6819 (13) and 3.6759 (12) Å].

摘要

标题化合物C(14)H(12)N(2)O(2)几乎呈平面状,所有非氢原子的均方根偏差为0.038 Å。观察到的平面性可通过紧密的分子内C-H⋯O相互作用来解释。在晶体堆积中,通过涉及羰基O原子(该原子接受两个此类键)的C-H⋯O接触以及稠环系统的组分与反演相关分子的苯环之间的π-π相互作用[质心-质心距离 = 3.6819 (13) 和3.6759 (12) Å],形成了两层分子厚且具有阶梯拓扑结构的超分子层。

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Studies on heterocyclic compounds. 6. Synthesis and analgesic and antiinflammatory activities of 3,4-dimethylpyrano[2,3-c]pyrazol-6-one derivatives.杂环化合物的研究。6. 3,4-二甲基吡喃并[2,3-c]吡唑-6-酮衍生物的合成及其镇痛和抗炎活性
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