4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate

IUCrData Pub Date : 2024-04-01 DOI:10.1107/S2414314624003699

Shu Hashimoto , Shintaro Miki , Tsunehisa Okuno , W. T. A. Harrison (Editor)

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Abstract

The cation of the title hydrated salt is a diazaborinane featuring substitution at 1, 2, and 3 positions in the nitrogen–boron six-membered heterocycle. In the crystal, the cations stack along [100] in an alternating head-to-tail manner, while the iodide ion and water molecule form one-dimensional hydrogen-bonded chains beside the cation stack. The cation stacks and I⁻–water chains are crosslinked by N—H⋯I and N—H⋯O hydrogen bonds.

The cation of the title hydrated salt, C₁₇H₁₇BN₃ ⁺·I⁻·H₂O, is a diazaborinane featuring substitution at the 1, 2, and 3 positions in the nitrogen–boron six-membered heterocycle. The cation is approximately planar with a dihedral angle between the pyridyl ring and the diazaborinane ring system of 5.40 (5)°. In the crystal, the cations stack along [100] in an alternating head-to-tail manner, while the iodide ion and water molecule form one-dimensional hydrogen-bonded chains beside the cation stack. The cation stacks and I⁻–water chains are crosslinked by N—H⋯I and N—H⋯O hydrogen bonds.

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4-(1H-2,3-Dihydronaphtho-[1,8-de][1,3,2]di-aza-borinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate.

标题水合盐 C17H17BN3 +-I--H2O 的阳离子是一种二氮杂硼烷，其特点是在硝基-根硼六元杂环的 1、2 和 3 位上进行了取代。阳离子近似平面，吡啶环与二氮杂硼烷环系统之间的二面角为 5.40 (5)°。在晶体中，阳离子以头尾交替的方式沿 [100] 堆叠，而碘离子和水分子则在阳离子堆叠处形成一维氢键链。阳离子堆和碘水链通过 N-H⋯I 和 N-H⋯O 氢键交联。

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