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4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4H-chromen-5(6H)-one including an unknown solvate

Authors :
S. Antony Inglebert
Jayabal Kamalraja
K. Sethusankar
Gnanasambandam Vasuki
Source :
Acta Crystallographica Section E, Vol 70, Iss 5, Pp o579-o580 (2014)
Publication Year :
2014
Publisher :
International Union of Crystallography, 2014.

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 methylamine 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 intramolecular N—H...O hydrogen bond generates an S(6) ring motif, which stabilizes the molecular conformation. In the crystal, molecules are linked via N—H...O hydrogen bonds, forming hexagonal rings lying parallel to the ab plane. A region of disordered electron density, most probably disordered ethanol solvent molecules, occupying voids of ca 432 Å3 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.

Subjects

Subjects :
Crystallography
QD901-999

Details

Language :
English
ISSN :
16005368
Volume :
70
Issue :
5
Database :
Directory of Open Access Journals
Journal :
Acta Crystallographica Section E
Publication Type :
Academic Journal
Accession number :
edsdoj.03ac8cf7e7ba4bb3ad4f216f84e7c532
Document Type :
article
Full Text :
https://doi.org/10.1107/S1600536814007983