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4-{[5-(4-氯苯基)-1-(4-氟苯基)-1H-吡唑-3-基]羰基}哌嗪-1-羧酸叔丁酯

tert-Butyl 4-{[5-(4-chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]carbon-yl}piperazine-1-carboxyl-ate.

作者信息

Ragavan R Venkat, Vijayakumar V, Sarveswari S, Ng Seik Weng, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 30;66(Pt 10):o2682. doi: 10.1107/S1600536810038560.

DOI:10.1107/S1600536810038560
PMID:21587650
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2983130/
Abstract

In the title pyrazole derivative, C(25)H(26)ClFN(4)O(3), both benzene rings are twisted out of the plane through the pyrazole ring, with dihedral angles of 67.62 (10) and 27.63 (10)° for the fluoro- and chloro-substituted rings, respectively. The dihedral angle between the two benzene rings is 64.54 (9)°. The piperazine ring (with a chair conformation) is linked to the pyrazole ring via a carbonyl spacer and is orientated to lie to one side of the pyrazole plane. In addition to an intra-molecular C-H⋯N contact, there are inter-molecular C-H⋯O inter-actions, which generate a supra-molecular chain with an undulating topology along the c axis that is sustained by alternating centrosymmetric ten-membered {⋯HCNCO}(2) and {⋯HC3O}(2) synthons.

摘要

在标题吡唑衍生物C(25)H(26)ClFN(4)O(3)中，两个苯环均通过吡唑环扭转出平面，氟代和氯代环的二面角分别为67.62 (10)°和27.63 (10)°。两个苯环之间的二面角为64.54 (9)°。哌嗪环（呈椅式构象）通过羰基间隔基与吡唑环相连，并取向于位于吡唑平面的一侧。除了分子内的C-H⋯N接触外，还存在分子间的C-H⋯O相互作用，这些相互作用产生了一个沿c轴具有起伏拓扑结构的超分子链，该链由交替的中心对称十元{⋯HCNCO}(2)和{⋯HC3O}(2)合成子维持。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c62/2983130/a90b2870d63c/e-66-o2682-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c62/2983130/e8d66570d2bc/e-66-o2682-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c62/2983130/a670abe4c999/e-66-o2682-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c62/2983130/a90b2870d63c/e-66-o2682-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c62/2983130/e8d66570d2bc/e-66-o2682-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c62/2983130/a670abe4c999/e-66-o2682-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1c62/2983130/a90b2870d63c/e-66-o2682-fig3.jpg

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