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3-(4-Chloro-phen-yl)-5-(4-eth-oxy-phen-yl)-4,5-dihydro-1H-pyrazole-1-carbothio-amide ethanol monosolvate.

作者信息

Quah Ching Kheng, Fun Hoong-Kun, Suwunwong Thitipone, Boonnak Nawong, Chantrapromma Suchada

机构信息

X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 2;69(Pt 4):o464-5. doi: 10.1107/S1600536813005369. Print 2013 Apr 1.

DOI:10.1107/S1600536813005369
PMID:23634024
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3629506/
Abstract

The asymmetric unit of the title compound, C18H18ClN3OS·C2H5OH, comprises a pyrazoline derivative and an ethanol solvent mol-ecule. In the mol-ecule of the pyrazoline derivative, the pyrazole ring adopts an envelope conformation with the C atom bearing the eth-oxy-phenyl substituent as the flap. The dihedral angle between the benzene rings is 74.22 (7)°. The eth-oxy group is coplanar with the attached benzene ring [C-O-C-Cmeth-yl = 175.50 (11)° and r.m.s. deviation = 0.0459 (1) Å for the nine non-H atoms]. In the crystal, the pyrazoline mol-ecules are linked by N-H⋯Oeth-oxy hydrogen bonds into chains along the c axis and are further linked with the solvent ethanol mol-ecules by N-H⋯Oethanol and Oethanol-H⋯S hydrogen bonds. C-H⋯π inter-actions are also present.

摘要
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4eed/3629506/a9c72f0733b7/e-69-0o464-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4eed/3629506/09aac9b40d26/e-69-0o464-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4eed/3629506/61692347efbe/e-69-0o464-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4eed/3629506/a9c72f0733b7/e-69-0o464-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4eed/3629506/09aac9b40d26/e-69-0o464-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4eed/3629506/61692347efbe/e-69-0o464-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4eed/3629506/a9c72f0733b7/e-69-0o464-fig3.jpg

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本文引用的文献

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Acta Crystallogr Sect E Struct Rep Online. 2012 Mar 1;68(Pt 3):o830-1. doi: 10.1107/S1600536812006642. Epub 2012 Feb 24.
2
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Acta Crystallogr Sect E Struct Rep Online. 2011 Dec 1;67(Pt 12):o3501-2. doi: 10.1107/S1600536811050033. Epub 2011 Nov 30.
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化学晶体学中的结构验证
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A short history of SHELX.SHELX简史。
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Synthesis of and pharmacological studies on the antidepressant and anticonvulsant activities of some 1,3,5-trisubstituted pyrazolines.某些1,3,5-三取代吡唑啉的抗抑郁和抗惊厥活性的合成及药理研究
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