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5-氯-3,6-二甲基-1-苯基-1H,4H-吡喃并[2,3-c]吡唑-4-酮

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

作者信息

Asiri Abdullah M, Faidallah Hassan M, Alamry Khalid A, Ng Seik Weng, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2257. doi: 10.1107/S1600536812028528. Epub 2012 Jun 30.

DOI:10.1107/S1600536812028528
PMID:22798907
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3394042/
Abstract

In the title compound, C(14)H(11)ClN(2)O(2), two independent mol-ecules (A and B) comprise the asymmetric unit with the main difference between them being the relative orientation of the pendent phenyl ring with respect to the fused-ring system [dihedral angles = 8.32 (8)° (A) and 28.32 (8)° (B)]. In the crystal, the A mol-ecules are connected into a linear supra-molecular chain along the a axis via C-H⋯O inter-actions and linked to this via C-H⋯Cl inter-actions are the B mol-ecules. The chains are connected into layers in the ab plane by π-π inter-actions between pyrazole (A) and pyran (B) rings, and between pyrazole (B) and pyran (A) rings [centroid-centroid distances = 3.5442 (11) and 3.4022 (10) Å, respectively].

摘要

在标题化合物C₁₄H₁₁ClN₂O₂中，两个独立的分子（A和B）构成不对称单元，它们之间的主要差异在于悬垂苯环相对于稠环系统的相对取向[二面角分别为8.32 (8)°（A）和28.32 (8)°（B）]。在晶体中，A分子通过C—H⋯O相互作用沿a轴连接成线性超分子链，B分子通过C—H⋯Cl相互作用与该链相连。这些链通过吡唑（A）环与吡喃（B）环之间以及吡唑（B）环与吡喃（A）环之间的π - π相互作用在ab平面上连接成层[质心 - 质心距离分别为3.5442 (11) 和3.4022 (10) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a0f/3394042/d63e36399b97/e-68-o2257-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a0f/3394042/e5ba566e43b0/e-68-o2257-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a0f/3394042/115084236a3a/e-68-o2257-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a0f/3394042/095f62b18128/e-68-o2257-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a0f/3394042/d63e36399b97/e-68-o2257-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a0f/3394042/e5ba566e43b0/e-68-o2257-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a0f/3394042/115084236a3a/e-68-o2257-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a0f/3394042/095f62b18128/e-68-o2257-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a0f/3394042/d63e36399b97/e-68-o2257-fig4.jpg

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本文引用的文献

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