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2-(5,5-二甲基-1,3,2-二氧杂硼烷-2-基)-4-硝基苯甲酸甲酯

Methyl 2-(5,5-dimethyl-1,3,2-dioxa-borinan-2-yl)-4-nitro-benzoate.

作者信息

Jenkinson S F, Thompson A L, Simone M I

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Aug 1;68(Pt 8):o2429-30. doi: 10.1107/S1600536812029650. Epub 2012 Jul 10.

DOI:10.1107/S1600536812029650
PMID:22904879
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3414346/
Abstract

The six-membered boronate ester ring of the title compound, C(13)H(16)BNO(6), adopts an envelope conformation with the C atom bearing the dimethyl substituents at the flap. The O-B-C-C torsion angles between the boronate group and the benzene ring are 72.5 (2) and 81.0 (2)°. The 4-nitro-benzoate unit adopts a slightly twisted conformation, with dihedral angles between the benzene ring and the nitrate and methyl ester groups of 17.5 (2) and 14.4 (3)°, respectively. In the crystal, inversion-related pairs of mol-ecules show weak π-π stacking inter-actions [centroid-centroid distance = 4.0585 (9) Å and inter-planar spacing = 3.6254 (7) Å].

摘要

标题化合物C(13)H(16)BNO(6)的六元硼酸酯环呈信封构象，在瓣处带有二甲基取代基的C原子处于该构象中。硼酸酯基团与苯环之间的O - B - C - C扭转角分别为72.5 (2)°和81.0 (2)°。4 - 硝基苯甲酸酯单元呈略微扭曲的构象，苯环与硝酸酯和甲酯基团之间的二面角分别为17.5 (2)°和14.4 (3)°。在晶体中，分子的反演相关对表现出弱的π - π堆积相互作用[质心 - 质心距离 = 4.0585 (9) Å，平面间距 = 3.6254 (7) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eb38/3414346/0d79000c7b55/e-68-o2429-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eb38/3414346/628b3071da07/e-68-o2429-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eb38/3414346/7c62755b2385/e-68-o2429-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eb38/3414346/0d79000c7b55/e-68-o2429-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eb38/3414346/628b3071da07/e-68-o2429-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eb38/3414346/7c62755b2385/e-68-o2429-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eb38/3414346/0d79000c7b55/e-68-o2429-fig3.jpg

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