4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4H-chromen-5(6H)-one including an unknown solvate
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 th...
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doaj-03ac8cf7e7ba4bb3ad4f216f84e7c5322020-11-25T02:46:52ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682014-05-01705o579o58010.1107/S1600536814007983su27144-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4H-chromen-5(6H)-one including an unknown solvateS. Antony Inglebert0Jayabal Kamalraja1K. Sethusankar2Gnanasambandam Vasuki3Sri Ram Engineering College, Chennai 602 024, IndiaDepartment of Chemistry, Pondichery University, Pondichery 605 014, IndiaDepartment of Physics, RKM Vivekananda College (Autonomous), Chennai 600 004, IndiaDepartment of Chemistry, Pondichery University, Pondichery 605 014, IndiaIn 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.http://scripts.iucr.org/cgi-bin/paper?S1600536814007983 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
S. Antony Inglebert Jayabal Kamalraja K. Sethusankar Gnanasambandam Vasuki |
spellingShingle |
S. Antony Inglebert Jayabal Kamalraja K. Sethusankar Gnanasambandam Vasuki 4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4H-chromen-5(6H)-one including an unknown solvate Acta Crystallographica Section E |
author_facet |
S. Antony Inglebert Jayabal Kamalraja K. Sethusankar Gnanasambandam Vasuki |
author_sort |
S. Antony Inglebert |
title |
4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4H-chromen-5(6H)-one including an unknown solvate |
title_short |
4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4H-chromen-5(6H)-one including an unknown solvate |
title_full |
4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4H-chromen-5(6H)-one including an unknown solvate |
title_fullStr |
4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4H-chromen-5(6H)-one including an unknown solvate |
title_full_unstemmed |
4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4H-chromen-5(6H)-one including an unknown solvate |
title_sort |
4-(4-bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4h-chromen-5(6h)-one including an unknown solvate |
publisher |
International Union of Crystallography |
series |
Acta Crystallographica Section E |
issn |
1600-5368 |
publishDate |
2014-05-01 |
description |
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. |
url |
http://scripts.iucr.org/cgi-bin/paper?S1600536814007983 |
work_keys_str_mv |
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