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2,2-二甲基-5-[(3-硝基苯胺基)亚甲基]-1,3-二氧六环-4,6-二酮

2,2-Dimethyl-5-[(3-nitro-anilino)methyl-ene]-1,3-dioxane-4,6-dione.

作者信息

Zhou Meng, Li Rui, Ding Zhen-Yu

机构信息

State Key Laboratory of Biotherapy, West China Hospital, Sichuan University, Chengdu 610041, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Aug 15;65(Pt 9):o2171. doi: 10.1107/S1600536809031535.

Abstract

The benzene ring of the title compound, C(13)H(12)N(2)O(6), is twisted away from the planes of the amino-methyl-ene unit and the dioxane ring by 30.13 (4) and 35.89 (4)°, respectively. The dioxane ring exhibits a half-boat conformation, in which the C atom between the dioxane O atoms is 0.553 (8) Å out-of-plane. An intra-molecular N-H⋯O hydrogen bond stabilizes the conformation of the dioxane ring with the amino-methyl-ene group [the dihedral angle between the mean planes of the dioxane ring and the amino-methyl-ene group is 11.61 (4)°]. In the crystal, a three-dimensional framework is built via weak inter-molecular N-H⋯O and C-H⋯O inter-actions.

摘要

标题化合物C(13)H(12)N(2)O(6)的苯环分别与氨基亚甲基单元平面和二氧六环环平面扭转30.13 (4)°和35.89 (4)°。二氧六环环呈现半船式构象,其中二氧六环O原子之间的C原子偏离平面0.553 (8) Å。分子内N-H⋯O氢键使二氧六环环与氨基亚甲基基团的构象稳定[二氧六环环和氨基亚甲基基团平均平面之间的二面角为11.61 (4)°]。在晶体中,通过弱分子间N-H⋯O和C-H⋯O相互作用构建了三维框架。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a59/2970156/c4de439480cb/e-65-o2171-fig1.jpg

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