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(2S,3R)-3-(2-Bromo-phen-yl)-2-nitro-2,3,6,7-tetra-hydro-1-benzo-furan-4(5H)-one.

ABSTRACT: The title compound, C14H12BrNO4, has two chiral C atoms. The C atom next to the O atom in the di-hydro-furan ring has an S configuration, while the adjacent chiral C atom has an R configuration. The cyclo-hex-2-enone and di-hydro-furan rings both adopt envelope conformations, with the flap atoms (middle CH2 in cyclo-hex-2-enone and NO2-substituted C in di-hydro-furan) lying 0.612 (3) and 0.295 (2) Å, respectively, from the mean plane of the remaining atoms. The dihedral angle between the mean planes of the furan and benzene rings is 80.0 (3)°. In the crystal, the mol-ecules are linked by C-H⋯O inter-actions, generating a three-dimensional network.

SUBMITTER: Wang Y

PROVIDER: S-EPMC3793709 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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(2S,3R)-3-(2-Bromo-phen-yl)-2-nitro-2,3,6,7-tetra-hydro-1-benzo-furan-4(5H)-one.

Wang Yifeng Y Lou Liuliu L Dong Kun K Xu Danqian D

Acta crystallographica. Section E, Structure reports online 20130703 Pt 8

The title compound, C14H12BrNO4, has two chiral C atoms. The C atom next to the O atom in the di-hydro-furan ring has an S configuration, while the adjacent chiral C atom has an R configuration. The cyclo-hex-2-enone and di-hydro-furan rings both adopt envelope conformations, with the flap atoms (middle CH2 in cyclo-hex-2-enone and NO2-substituted C in di-hydro-furan) lying 0.612 (3) and 0.295 (2) Å, respectively, from the mean plane of the remaining atoms. The dihedral angle between the mean pl ...[more]

PMID: 24109296

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