4-(4-Bromo-phen-yl)-7,7-dimethyl-2-methyl-amino-3-nitro-7,8-di-hydro-4H-chromen-5(6H)-one including an unknown solvate.

ABSTRACT: In the title compound, C18H19BrN2O4, the chromene unit is not quite planar (r.m.s. deviation = 0.199?Å), with the methyl C atoms lying 0.027?(4) and 1.929?(4)?Å from the mean plane of the chromene unit. The six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation, with the dimethyl-substituted C atom as the flap. The methyl-amine and nitro groups are slightly twisted from the chromene moiety, with C-N-C-O and O-N-C-C torsion angles of 2.7?(4) and -0.4?(4)°, respectively. The dihedral angle between the mean plane of the chromene unit and the benzene ring is 85.61?(13)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif, which stabilizes the mol-ecular conformation. In the crystal, mol-ecules are linked via N-H?O hydrogen bonds, forming hexa-gonal rings lying parallel to the ab plane. A region of disordered electron density, most probably disordered ethanol solvent mol-ecules, occupying voids of ca 432?Å(3) for an electron count of 158, was treated using the SQUEEZE routine in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155]. Their formula mass and unit-cell characteristics were not taken into account during refinement.

SUBMITTER: Inglebert SA 

PROVIDER: S-EPMC4011266 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature