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2-(3,4-二甲基-5,5-二氧代-2H,4H-吡唑并-[4,3-c][1,2]苯并噻嗪-2-基)-N-(2-氟苄基)乙酰胺

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)-N-(2-fluoro-benz-yl)acetamide.

作者信息

Ahmad Matloob, Siddiqui Hamid Latif, Ahmad Naveed, Aslam Sana, Parvez Masood

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Aug 1;68(Pt 8):o2470-1. doi: 10.1107/S160053681203187X. Epub 2012 Jul 18.

Abstract

In the title mol-ecule, C(20)H(19)FN(4)O(3)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S atom displaced by 0.668 (4) Å from the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined with respect to each other at a dihedral angle of 17.4 (3)°. The acetamide chain (O/N/C/C/C) linking the pyrazole and 2-fluoro-benzyl rings is essentially planar (r.m.s. deviation = 0.030 Å) and forms dihedral angles with the mean planes of these rings of 78.8 (2) and 78.89 (14)°, respectively. The crystal structure is stabilized by N-H⋯O and C-H⋯O hydrogen-bonding inter-actions, resulting in a six-membered ring with an R(2) (1)(6) motif, while C-H⋯O and C-H⋯F hydrogen-bonding inter-actions result in chains of mol-ecules lying along the c axis in a zigzag fashion.

摘要

在标题分子C(20)H(19)FN(4)O(3)S中,杂环噻嗪环呈半椅式构象,硫原子偏离由其余环原子形成的平均平面0.668 (4) Å。苯环和吡唑环的平均平面相互倾斜,二面角为17.4 (3)°。连接吡唑环和2-氟苄基环的乙酰胺链(O/N/C/C/C)基本呈平面状(均方根偏差 = 0.030 Å),与这些环的平均平面分别形成78.8 (2)°和78.89 (14)°的二面角。晶体结构通过N-H⋯O和C-H⋯O氢键相互作用得以稳定,形成具有R(2) (1)(6) motif的六元环,而C-H⋯O和C-H⋯F氢键相互作用则导致分子链沿c轴呈锯齿状排列。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/04d8/3414926/9f2b4c2e68a0/e-68-o2470-fig1.jpg

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