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4-{[()-(7-甲氧基-1,3-苯并二氧杂环戊烯-5-基)亚甲基]氨基}-1,5-二甲基-2-苯基-2,3-二氢-1-吡唑-3-酮的合成与结构

Synthesis and structure of 4-{[()-(7-meth-oxy-1,3-benzodioxol-5-yl)methyl-idene]amino}-1,5-dimethyl-2-phenyl-2,3-di-hydro-1-pyrazol-3-one.

作者信息

Arderne Charmaine, Fotsing Marthe Carine Djuide, Ndinteh Derek Tantoh

机构信息

Department of Chemical Sciences, Research Centre for Synthesis and Catalysis, University of Johannesburg, PO Box 524, Auckland Park, Johannesburg, 2006, South Africa.

Department of Chemical Sciences, University of Johannesburg, PO Box 17011, Doornfontein, Johannesburg, 2028, South Africa.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Jan 29;77(Pt 2):200-203. doi: 10.1107/S2056989021000797. eCollection 2021 Feb 1.

Abstract

In the title compound, CHNO, the dihedral angles between the central pyrazole ring and the pendant phenyl and substituted benzene rings are 50.95 (8) and 3.25 (12)°, respectively, and an intra-molecular C-H⋯O link generates an (6) ring. The benzodioxolyl ring adopts a shallow envelope conformation with the methyl-ene C atom as the flap. In the crystal, the mol-ecules are linked by non-classical C-H⋯O inter-actions, which generate a three-dimensional network. Solvent-accessible voids run down the axis direction and the residual electron density in these voids was modelled during the refinement process using the algorithm [Spek (2015 ▸). C, 9-18] within the structural checking program .

摘要

在标题化合物CHNO中,中心吡唑环与悬垂苯基和取代苯环之间的二面角分别为50.95 (8)°和3.25 (12)°,分子内C-H⋯O键形成一个(6)环。苯并二氧杂环戊烯环采取以亚甲基C原子为翻盖的浅信封构象。在晶体中,分子通过非经典C-H⋯O相互作用连接,形成三维网络。溶剂可及空隙沿轴方向延伸,在精修过程中,使用结构检查程序中的算法[Spek (2015 ▸). C, 9-18]对这些空隙中的残余电子密度进行了建模。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6103/7869537/9edc3de22572/e-77-00200-fig1.jpg

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