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

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 ?-? stacking inter-actions [centroid-centroid distance = 4.0585?(9)?Å and inter-planar spacing = 3.6254?(7)?Å].

SUBMITTER: Jenkinson SF 

PROVIDER: S-EPMC3414346 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

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

Jenkinson S F SF   Thompson A L AL   Simone M I MI  

Acta crystallographica. Section E, Structure reports online 20120710 Pt 8

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-relat  ...[more]

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