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4-(4-Bromo-phen-yl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octa-hydro-quinoline-3-carbonitrile.

ABSTRACT: In the title compound, C(17)H(17)BrN(2)O, the N-containing ring adopts an envelope conformation with the C atom carrying the phenyl ring displaced by -0.531?(9)?Å from the plane defined by the remaining five atoms (r.m.s. deviation = 0.0099?Å). The benzene ring is almost orthogonal to the ring to which it is attached, the C(CN)-C-C(Ph)-C(Ph) torsion angle being -101.3?(7)°. The cyclo-hexene ring is disordered over two conformations in a statistical ratio. The most prominent inter-actions in the crystal are pairs of N-H?O hydrogen bonds between inversion-related mol-ecules. The resulting dimers are linked into a three-dimensional architecture by C-H?N, C-H?Br and C-H?? inter-actions.

SUBMITTER: Asiri AM

PROVIDER: S-EPMC3414305 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

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4-(4-Bromo-phen-yl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octa-hydro-quinoline-3-carbonitrile.

Asiri Abdullah M AM Faidallah Hassan M HM Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20120707 Pt 8

In the title compound, C(17)H(17)BrN(2)O, the N-containing ring adopts an envelope conformation with the C atom carrying the phenyl ring displaced by -0.531 (9) Å from the plane defined by the remaining five atoms (r.m.s. deviation = 0.0099 Å). The benzene ring is almost orthogonal to the ring to which it is attached, the C(CN)-C-C(Ph)-C(Ph) torsion angle being -101.3 (7)°. The cyclo-hexene ring is disordered over two conformations in a statistical ratio. The most prominent inter-actions in the ...[more]

PMID: 22904838

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