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Crystal structure of 4-(4-meth-oxy-phen-yl)-7,7-dimethyl-2-methyl-amino-3-nitro-7,8-di-hydro-4H-chromen-5(6H)-one.

ABSTRACT: In the title compound, C19H22N2O5, the six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation with the dimethyl-substituted C atom as the flap. The pyran ring has a flat-boat conformation. The meth-oxy-phenyl ring is orthogonal to the mean plane of the chromene moiety, with a dihedral angle of 89.97?(8)°. The amine N atom deviates from the chromene mean plane by 0.1897?(16)?Å. The methyl-amine and the nitro group are involved in an intra-molecular N-H?O hydrogen bond which generates an S(6) ring motif. They are slightly twisted out of the plane of the chromene moiety with torsion angles of C-N-C-O(pyran) = 2.2?(3)° and O(nitro)-N-C-C = -5.6?(2)°. In the crystal, there are only C-H?? inter-actions present, forming inversion-related dimers.

SUBMITTER: Inglebert SA

PROVIDER: S-EPMC4186140 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of 4-(4-meth-oxy-phen-yl)-7,7-dimethyl-2-methyl-amino-3-nitro-7,8-di-hydro-4H-chromen-5(6H)-one.

Inglebert S Antony SA Kamalraja Jayabal J Sethusankar K K Perumal Paramasivam T PT

Acta crystallographica. Section E, Structure reports online 20140801 Pt 9

In the title compound, C19H22N2O5, the six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation with the dimethyl-substituted C atom as the flap. The pyran ring has a flat-boat conformation. The meth-oxy-phenyl ring is orthogonal to the mean plane of the chromene moiety, with a dihedral angle of 89.97 (8)°. The amine N atom deviates from the chromene mean plane by 0.1897 (16) Å. The methyl-amine and the nitro group are involved in an intra-molecular N-H⋯O hydrogen bon ...[more]

PMID: 25309243

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