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3-（4-溴苯基）-5-[4-（二甲基氨基）苯基]-4,5-二氢-1H-吡唑-1-碳硫酰胺

3-(4-Bromo-phen-yl)-5-[4-(dimethyl-amino)-phen-yl]-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

作者信息

Fun Hoong-Kun, Suwunwong Thitipone, Chantrapromma Suchada

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Feb 23;67(Pt 3):o701-2. doi: 10.1107/S1600536811006106.

DOI:10.1107/S1600536811006106
PMID:21522446
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3052174/
Abstract

The mol-ecule of the title pyrazole derivative, C(18)H(19)BrN(4)S, is twisted. The central pyrazole ring, which adopts a flattened envelope conformation, is almost coplanar with the 4-bromo-phenyl ring, whereas it is inclined to the 4-(dimethyl-amino)-phenyl ring making dihedral angles of 1.68 (6) and 85.12 (6)°, respectively. The dihedral angle between the two benzene rings is 86.56 (6)°. The dimethyl-amino group is slightly twisted from the attached benzene ring [C-C-N-C torsion angles = 8.4 (2) and 8.9 (2)°]. In the crystal, mol-ecules are linked by inter-molecular N-H⋯S hydrogen bonds into chains along [20]. The crystal is further stabilized by C-H⋯π inter-actions.

摘要

标题吡唑衍生物C(18)H(19)BrN(4)S的分子呈扭曲状。中心吡唑环呈扁平信封构象，与4-溴苯环几乎共面，而与4-(二甲基氨基)苯环倾斜，二面角分别为1.68 (6)°和85.12 (6)°。两个苯环之间的二面角为86.56 (6)°。二甲基氨基与相连的苯环略有扭曲[C-C-N-C扭转角 = 8.4 (2)°和8.9 (2)°]。在晶体中，分子通过分子间N-H⋯S氢键沿[20]方向连接成链。晶体通过C-H⋯π相互作用进一步稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6a3f/3052174/89b40564efdf/e-67-0o701-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6a3f/3052174/2d2c7209cbbc/e-67-0o701-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6a3f/3052174/89b40564efdf/e-67-0o701-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6a3f/3052174/2d2c7209cbbc/e-67-0o701-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6a3f/3052174/89b40564efdf/e-67-0o701-fig2.jpg

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