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噁草酮的晶体结构。

Crystal structure of penoxsulam.

作者信息

Park Hyunjin, Kim Jineun, Chiang Hojae, Kim Tae Ho

机构信息

Department of Chemistry (BK21 plus) and Research Institute of Natural Sciences, Gyeongsang National University, Jinju 52828, Republic of Korea.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Aug 8;73(Pt 9):1312-1315. doi: 10.1107/S2056989017011458. eCollection 2017 Sep 1.

DOI:10.1107/S2056989017011458
PMID:28932463
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5588569/
Abstract

The title compound, CHFNOS [systematic name: 2-(2,2-di-fluoro-eth-oxy)--(5,8-dimeth-oxy-1,2,4-triazolo[1,5-]pyrimidin-2-yl)-6-(tri-fluoro-meth-yl)benzene-sulfonamide], is used as a herbicide. The asymmetric unit of this structure comprises two independent mol-ecules, and . The dihedral angles between the ring planes of the triazolo-pyrimidine ring systems and the benzene rings are 68.84 (7)° for and 68.05 (6)° for . In the crystal, weak inter-molecular π-π inter-actions, with centroid-centroid separations of 3.4456 (17) and 3.5289 (15) Å and C-F⋯π [3.5335 (17) Å and 107.92 (13)°] contacts link adjacent mol-ecules into chains along [001]. C-H⋯O and C-H⋯F hydrogen bonds link type mol-ecules into chains parallel to (100). Additional C-H⋯F hydrogen bonds together with short F⋯F contacts further aggregate the structure into a three-dimensional network.

摘要

标题化合物CHFNOS [系统名称：2-(2,2-二氟乙氧基)--(5,8-二甲氧基-1,2,4-三唑并[1,5-]嘧啶-2-基)-6-(三氟甲基)苯磺酰胺]用作除草剂。该结构的不对称单元包含两个独立分子， 和 。三唑并嘧啶环系统的环平面与苯环之间的二面角， 为68.84 (7)°， 为68.05 (6)°。在晶体中，弱分子间π-π相互作用，质心-质心间距为3.4456 (17)和3.5289 (15) Å，以及C-F⋯π [3.5335 (17) Å和107.92 (13)°]接触，将相邻分子沿[001]连接成链。C-H⋯O和C-H⋯F氢键将 型分子连接成平行于(100)的链。额外的C-H⋯F氢键与短的F⋯F接触进一步将结构聚集成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9896/5588569/b0ebcf1bd420/e-73-01312-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9896/5588569/adec9c6e8a98/e-73-01312-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9896/5588569/e3d8c0d38a64/e-73-01312-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9896/5588569/8051c8da5e5d/e-73-01312-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9896/5588569/b0ebcf1bd420/e-73-01312-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9896/5588569/adec9c6e8a98/e-73-01312-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9896/5588569/e3d8c0d38a64/e-73-01312-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9896/5588569/8051c8da5e5d/e-73-01312-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9896/5588569/b0ebcf1bd420/e-73-01312-fig4.jpg

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