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2-Amino-7,7-dimethyl-5-oxo-4-[3-(trifluoro-meth-yl)phen-yl]-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile.

ABSTRACT: In the title mol-ecule, C19H17F3N2O2, the fused cyclo-hexene and pyran rings adopt sofa and flattened boat conformations, respectively. The four essentially planar atoms of the pyran ring [maximum deviation = 0.008?(2)?Å] form a dihedral angle of 88.13?(9)° with the benzene ring. The F atoms of the trifluoro-methyl group were refined as disordered over three sets of sites in a 0.507?(7):0.330?(7):0.163?(3) ratio. In the crystal, mol-ecules are connected into inversion dimers via pairs of N-H?N hydrogen bonds and these dimers are further linked by N-H?O hydrogen bonds into a two-dimensional network parallel to (100).

SUBMITTER: Kant R

PROVIDER: S-EPMC3588544 | biostudies-other | 2013 Mar

REPOSITORIES: biostudies-other

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2-Amino-7,7-dimethyl-5-oxo-4-[3-(trifluoro-meth-yl)phen-yl]-5,6,7,8-tetra-hydro-4H-chromene-3-carbonitrile.

Kant Rajni R Gupta Vivek K VK Kapoor Kamini K Patil D R DR Chandam D R DR Deshmukh Madhukar B MB

Acta crystallographica. Section E, Structure reports online 20130220 Pt 3

In the title mol-ecule, C19H17F3N2O2, the fused cyclo-hexene and pyran rings adopt sofa and flattened boat conformations, respectively. The four essentially planar atoms of the pyran ring [maximum deviation = 0.008 (2) Å] form a dihedral angle of 88.13 (9)° with the benzene ring. The F atoms of the trifluoro-methyl group were refined as disordered over three sets of sites in a 0.507 (7):0.330 (7):0.163 (3) ratio. In the crystal, mol-ecules are connected into inversion dimers via pairs of N-H⋯N h ...[more]

PMID: 23476593

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