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

Journal article

Abstract:: The six-membered boronate ester ring of the title compound, C13H16BNO6, 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].

Journal:: Acta Crystallographica Section E: Structure Reports Online More from this journal
Volume:: 68
Issue:: 8
Publication date:: 2012-08-01
DOI:: 10.1107/S1600536812029650
ISSN:: 1600-5368

Language:: English
Keywords:: wR factor = 0.114

R factor = 0.044

mean σ(C-C) = 0.002 Å

T = 150 K

single-crystal X-ray study

data-to-parameter ratio = 17.3
Pubs id:: pubs:348894
UUID:: uuid:a50f7d35-ad1e-4fc7-bcd2-d7e19763fe1f
Local pid:: pubs:348894
Source identifiers:: 348894
Deposit date:: 2012-12-19
ARK identifier:: ark:/29072/ora_a50f7d35ad1e4fc7bcd2d7e19763fe1f

Licence:: Terms and Conditions of Use for Oxford University Research Archive

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